Publications
Strategies to Mitigate CYP450 Inhibition
Strategies to Mitigate CYP450 Inhibition
From the book:
The Medicinal Chemist’s Guide to Solving ADMET Challenges
Alexander G. Dossetter, Marcel J. de Groot and Sarah E. Skerratt
https://pubs.rsc.org/en/content/chapter/bk9781788012270-00220/978-1-78801-227-0
Small molecule Son of Sevenless 1 (SOS1) inhibitors:
Small molecule Son of Sevenless 1 (SOS1) inhibitors: a review of the patent literature
Severin K. Thompson, Andreas Buckl, Alexander G. Dossetter, Ed Griffen & Adrian Gill
Expert Opinion on Therapeutic Patents, 31(12), 2021, 1189-1204.
A comprehensive review of the patent published with claims for SOS1 inhibitors. An analysis of the spread of simple properties was also included.
Mapping Ligand-Shape Space for Protein–Ligand Systems
Mapping Ligand-Shape Space for Protein–Ligand Systems: Distinguishing Key-in-Lock and Hand-in-Glove Proteins
Joanna Zarnecka, Iva Lukac, Stephen J. Messham, Alhusein Hussin, Francesco Coppola, Steven J. Enoch, Alexander G. Dossetter, Edward J. Griffen, and Andrew G. Leach* J. Chem. Inf. Model. 2021, 61, 4, 1859–1874
March 23, 2021
https://doi.org/10.1021/acs.jcim.1c00089
Chemists: AI Is Here; Unite To Get the Benefits
Edward J. Griffen*, Alexander G. Dossetter, and Andrew G. Leach J. Med. Chem. 2020, 63, 16, 8695–8704 Publication Date:May 27, 2020 https://doi.org/10.1021/acs.jmedchem.0c00163
AI Big Data and the Medicinal Chemist
AI, Big Data and the Medicinal Chemist, Ed Griffen Linked-In Post, May 2018
https://www.linkedin.com/pulse/ai-big-data-medicinal-chemist-ed-griffen/
Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and Artificial Intelligence?
Edward J.Griffen, Alexander G.Dossetter, Andrew G.Leach, Shane Montague, Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence? Drug Discovery Today, online 22 March 2018
https://doi.org/10.1016/j.drudis.2018.03.011
Turbocharging Matched Molecular Pair Analysis
Lukac I, Zarnecka J, Griffen EJ, Dossetter AG, St-Gallay SA, Enoch SJ, et al. Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs. J Chem Inf Model 2017;57:2424–36. http://dx.doi/10.1021/acs.jcim.7b00335
Data-mining patent literature for novel chemical reagents for use in medicinal chemistry design
58) Data-mining patent literature for novel chemical reagents for use in medicinal chemistry design
Jason G. Kettle, Richard A. Ward and Ed Griffen Med. Chem. Commun., 2010,1, 331-338.
WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry
59) WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry
Daniel J. Warner, Edward J. Griffen and Stephen A. St-Gallay
J. Chem. Inf. Model., 2010, 50 (8), pp 1350–1357
Publication Date (Web): August 6, 2010 (Article)
DOI: 10.1021/ci100084s
A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series
60) A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series. Dossetter, Alexander G. Bioorganic & Medicinal Chemistry (2010), 18(12), 4405-4414.
Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen
61) Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen
Leach, A. G.*; Kidley, N. J. J. Chem. Inf. Model. 2011, 51, 1048-1063.
“The Discovery of Benzanilides as c-Met Receptor Tyrosine Kinase Inhibitors by a Directed Screening approach”
62) “The Discovery of Benzanilides as c-Met Receptor Tyrosine Kinase Inhibitors by a Directed Screening approach”
Allen, J. V.; Bardelle, C.; Blades, K.; Buttar, D.; Chapman, L.; Colclough, N.; Dossetter, A. G.; Garner, A. P.; Girdwood, A.; Lambert, C.; Leach, A. G.; Law, B.; Major, J.; Plant, H.; Slater, A. M. Bioorganic & Medicinal Chemistry Letters (2011), 21(18), 5224-5229.
Matched Molecular Pairs as a Medicinal Chemistry Tool
63) Matched Molecular Pairs as a Medicinal Chemistry Tool
Griffen, E.; Leach, A. G.*; Robb, G. R.; Warner, D. J. J. Med. Chem. 2011, 54, 7739-7750.
“Discovery, optimisation and in vivo evaluation of novel GPR119 agonists”
64) “Discovery, optimisation and in vivo evaluation of novel GPR119 agonists”
Brocklehurst, K. J.; Broo, A.; Butlin, R. J.; Brown, H. S.; Clarke, D. S.; Davidsson, Ö.; Goldberg, K.; Groombridge, S. D.; Kelly, E. E.; Leach, A.; McKerrecher, D.; O’Donnell, C.; Poucher, S.; Schofield, P.; Scott, J. S.; Teague, J.; Westgate, L.; Wood, M. J. M Bioorg. Med. Chem. Lett. 2011, 21, 7310-7316.
DNA-dependent protein kinase (DNA-PK) inhibitors: Structure-activity relationships for O-alkoxyphenylchromen-4-one probes of the ATP-binding domain
65) DNA-dependent protein kinase (DNA-PK) inhibitors: Structure-activity relationships for O-alkoxyphenylchromen-4-one probes of the ATP-binding domain
Clapham, Kate M.; Bardos, Julia; Finlay, M. Raymond V.; Golding, Bernard T.; Griffen, Edward J.; Griffin, Roger J.; Hardcastle, Ian R.; Menear, Keith A.; Ting, Attilla; Turner, Paul; et al Bioorganic & Medicinal Chemistry Letters (2011), 21(3), 966-970.DOI: 10.1016/j.bmcl.2010.12.047
“Do Glycosyl Sulfonium Ions Engage in Neighbouring-Group Participation? A Study of Oxathiane Glycosyl Donors and the Basis for their Stereoselectivity”
66) “Do Glycosyl Sulfonium Ions Engage in Neighbouring-Group Participation? A Study of Oxathiane Glycosyl Donors and the Basis for their Stereoselectivity”
Fascione, M. A.; Kilner, C. A.; Leach, A. G.; Turnbull, W. B. Chem. Eur. J. 2012, 18, 321-333.
“Mechanistic Studies on a Sulfoxide Transfer Reaction Mediated by Diphenyl Sulfoxide/Triflic Anhydride”
67) “Mechanistic Studies on a Sulfoxide Transfer Reaction Mediated by Diphenyl Sulfoxide/Triflic Anhydride”
Fascione, M. A.; Adshead, S. J.; Mandal, P. K.; Kilner, C. A.; Leach, A. G.; Turnbull, W. B. Chem. Eur. J. 2012, 18, 2987-2997.
Enantiomeric pairs reveal that key medicinal chemistry parameters vary more than simple physical property based models can explain
68) Enantiomeric pairs reveal that key medicinal chemistry parameters vary more than simple physical property based models can explain
Andrew G. Leach, Elizabeth A. Pilling, Alfred A. Rabow, Simone Tomasi, Nabil Asaad, Niklaas J. Buurma, Andrew Ballard and Stefania Narduolo Med. Chem. Commun., 2012,3, 528-540.
Oxadiazole isomers: all bioisosteres are not created equal
69) Oxadiazole isomers: all bioisosteres are not created equal
Kristin Goldberg, Sam Groombridge, Julian Hudson, Andrew G. Leach, Philip A. MacFaul, Adrian Pickup, Ruth Poultney, James S. Scott, Per H. Svensson and Joseph Sweeney Med. Chem. Commun., 2012,3, 600-604.
Rationally Designing Safer Anilines: The Challenging Case of 4-Aminobiphenyls
70) Rationally Designing Safer Anilines: The Challenging Case of 4-Aminobiphenyls
Birch, A. M.; Groombridge, S.; Law, R.; Leach, A. G.*; Mee, C.; Schramm, C. J. Med. Chem. 2012, 55, 3923-3933.
Protein–Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase
71) Protein–Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase
Richard A. Norman, Anne-Kathrin Schott, David M. Andrews, Jason Breed, Kevin M. Foote, Andrew P. Garner, Derek Ogg, Jonathon P. Orme, Jennifer H. Pink, Karen Roberts, David A. Rudge, Andrew P. Thomas, and Andrew G. Leach
J. Med. Chem., 2012, 55 (11), pp 5003–5012
Use of Small-Molecule Crystal Structures To Address Solubility in a Novel Series of G Protein Coupled Receptor 119 Agonists: Optimization of a Lead and in Vivo Evaluation
72) Use of Small-Molecule Crystal Structures To Address Solubility in a Novel Series of G Protein Coupled Receptor 119 Agonists: Optimization of a Lead and in Vivo Evaluation
Scott, J. S.; Birch, A. M.; Brocklehurst, K. J.; Broo, A.; Brown, H. S.; Butlin, R. J.; Clarke, D. S.; Davidsson, O.; Ertan, A.; Goldberg, K.; Groombridge, S. D.; Hudson, J. A.; Laber, D.; Leach, A. G.; MacFaul, P. A.; McKerrecher, D.; Pickup, A.; Schofield, P.; Svensson, P. H.; Sörme, P.; Teague, J. J. Med. Chem. 2012, 55, 5361-5379.
“Protein–Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.”
73) “Protein–Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.”
Norman, R. A.; Schott, A.-S.; Andrews, D. M.; Breed, J.; Foote, K. M.; Garner, A. P.; Ogg, D.; Orme, J. P; Pink, J. H.; Roberts, K.; Rudge, D. A.; Thomas, A. P.; Leach, A. G.* J. Med. Chem. 2012, 55, 5003-5012.
“Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes.”
74) “Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes.”
McCoull, W.; Addie, M. S.; Birch, A. M.; Birtles, S.; Buckett, L. K.; Butlin, R. J.; Bowker, S. S.; Boyd, S.; Chapman, S.; Davies, R. D. M.; Donald, C. S.; Green, C. P.; Jenner, C.; Kemmitt, P. D.; Leach, A. G.; Moody, G. C.; Morentin Gutierrez, P.; Newcombe, N. J.; Nowak, T.; Packer, M. J.; Plowright, A. T.; Revill, J.; Schofield, P.; Sheldon, C.; Stokes, S.; Turnbull, A. V.; Wang, S. J. Y.; Whalley, D. P.; Wood, J. M. Bioorg. Med. Chem. Letters 2012, 22, 3873-3878.
A System for Encoding and Searching Markush Structures
75) A System for Encoding and Searching Markush Structures
Cosgrove, D. A.; Green, K. M.; Leach, A. G.; Poirrette, A.; Winter, J. J. Chem. Inf. Model. 2012, 52, 1936-1947.
Patents
Cyanocyclopropylcarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases
37. Cyanocyclopropylcarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases. Dossetter, Alexander Graham; Heron, Nicola Murdoch PCT Int. Appl. (2008), WO 2009001129.
1,2-Cyclohexanedicarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases
36. 1,2-Cyclohexanedicarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases. Dossetter, Alexander Graham; Heron, Nicola Murdoch. PCT Int. Appl. (2008), WO 2009001128.
Cyanocyclopropylcarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases
35. Cyanocyclopropylcarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases. Crawford, James John; Dossetter, Alexander Graham; Finlayson, Jonathan Erle; Heron, Nicola Murdoch. PCT Int. Appl. (2008), WO 2009001127.
Preparation of amide-indoles as antagonists of gonadotropin releasing hormone (GnRH)
34. Preparation of amide-indoles as antagonists of gonadotropin releasing hormone (GnRH). Wardleworth, James Michael; Dossetter, Alexander Graham; Halsall, Christopher Thomas. (Astrazeneca AB, Swed.; Astrazeneca UK Limited). PCT Int. Appl. (2002), 61 pp. WO 2002092565
Preparation of 6H-thieno[2,3-b]pyrrole derivatives as antagonists of gonadotropin-releasing hormone (GnRh) for treating sex hormone related conditions
33. Preparation of 6H-thieno[2,3-b]pyrrole derivatives as antagonists of gonadotropin-releasing hormone (GnRh) for treating sex hormone related conditions. Foote, Kevin Michael; Matusiak, Zbigniew; Dossetter, Alexander Graham; Arnould, Jean Claude; Lamorlette, Maryannick Andree; Delouvrie, Benedicte; Hamon, Annie. (AstraZeneca AB, Swed.; AstraZeneca UK Limited). PCT Int. Appl. (2004), 215 pp. WO2004018480 A1
Amine derivatives of imidazo[1,2-a]pyridine useful as antagonists of gonadotropin releasing hormone
32. Amine derivatives of imidazo[1,2-a]pyridine useful as antagonists of gonadotropin releasing hormone. Dossetter, Alexander Graham; Kenny, Peter; McKerrecher, Darren; Wardleworth, Michael. (Astrazeneca AB, Swed.; Astrazeneca UK Limited). PCT Int. Appl. (2002), WO2002066478
Preparation of substituted imidazopyridines for antagonizing gonadotropin releasing hormone activity
31. Preparation of substituted imidazopyridines for antagonizing gonadotropin releasing hormone activity. Dossetter, Alexander Graham; Kenny, Peter; McKerrecher, Darren; Wardleworth, Michael. (Astrazeneca AB, Swed.; Astrazeneca UK Limited). PCT Int. Appl. (2002), 98 pp. WO2002066477A2
Preparation of cyanoguanidinoethylindoles GnRH antagonists
30. Preparation of cyanoguanidinoethylindoles GnRH antagonists. Wardleworth, Michael; Dossetter, Alexander Graham; Halsall, Chris T. (Astrazeneca AB, Swed.; Astrazeneca UK Limited). PCT Int.Appl. (2002), 65 pp. WO2002066459
Catalytic asymmetric cycloaddition reactions of dienes and aldehydes
29. Catalytic asymmetric cycloaddition reactions of dienes and aldehydes. Jacobsen, Eric N.; Schaus, Scott E.; Dossetter, Alexander G.; Jamison, Timothy F. (Harvard University, USA). U.S. (2001), 39 pp., US 6,130,340.
28. Asymmetric cycloaddition reactions using transition metal chiral Schiff base complexes. Jacobsen, Eric N.; Schaus, Scott E.; Dossetter, Alexander G.; Jamison, Timothy F. WO 2000050365A1
4-Amino-7,8-Dihydropyrimido[5,4-F][1,4]Oxazepin-5(6h)-One Based Dgat1 Inhibitors
27. 4-Amino-7,8-Dihydropyrimido[5,4-F][1,4]Oxazepin-5(6h)-One Based Dgat1 Inhibitors Birch, A. M.; Goldberg, F. W.; Leach, A. WO 2011121350.
Adamantyl Iminocarbonyl-Substituted Pyrimidines As Inhibitors Of 11-Beta-HSD1
26. Adamantyl Iminocarbonyl-Substituted Pyrimidines As Inhibitors Of 11-Beta-HSD1 Bennett, S. N. L.; Goldberg, F. W.; Leach, A.; Whittamore, P. R. O.; Sörme, P. US20110092526.
Pyrazine Carboxamides As Inhibitors Of DGAT1
25. Pyrazine Carboxamides As Inhibitors Of DGAT1 Birch, A. M.; Butlin, R. J.; Campbell, L.; Green, C.; Leach, A.; Murray, P. M.; Ryberg, P. O.; Waring, M. J. WO/2010/146395.
Substituted Pyrimidin-5-Carboxamides
24. Substituted Pyrimidin-5-Carboxamides Gill, A. L.; Leach, A.; Packer, M.; Scott, J. S.; Sörme, P.; Swales, J. G.; Whittamore, P. R. O. WO/2009/130496.
Carbamoyl compounds as DGAT1 inhibitors
23. Carbamoyl compounds as DGAT1 inhibitors. Bauer, U. A.; Birch, A. M.; Butlin, R. B.; Green, C.; Barlind, J. G.; Hovland, R.; Johannesson, P.; Leach, A.; Noeske, A. T.; Petersson, A. U. WO/2009/081195
Pyrrolo [2, 3 -d] pyrimidin derivatives as protein kinase B inhibitors
22. Pyrrolo [2, 3 -d] pyrimidin derivatives as protein kinase B inhibitors. Johnson, P. D.; Leach, A; Luke, R. W. A.; Matusiak, Z. S.; Morris, J. J. WO/2009/047/563.
Substituted piperidines having protein kinase inhibiting activity
21. Substituted piperidines having protein kinase inhibiting activity Woodhead, S. J.; Frederickson, M.; Hamlett, C.; Woodhead, A. J.; Verdonk, M. L.; Sore, H. F.; Walker, D. W.; Blurton, P.; Collins, I.; Cheung, K. M.; Caldwell, J.; Da Fonseca Mchardy, T. F.; Luke, R. W. A.; Matusiak, Z. S.; Leach, A.; Morris, J. J. WO/2008/075109.
Piperidine derivatives for the treatment of obesity
20. Piperidine derivatives for the treatment of obesity Butlin, R. J.; Caulkett, P. W. R.; Leach, A.; Newcombe, N. J.; O’Donnell, C. J.; Wood, J. M. WO/2008/075077.
Piperidine derivatives for the treatment of obesity
19. Piperidine derivatives for the treatment of obesity Butlin, R. J.; Caulkett, P. W. R.; Leach, A.; Newcombe, N. J.; O’Donnell, C. J.; Wood, J. M. WO/2008/075064.
Sulfonamide derivatives for therapeutic use as fatty acid synthase inhibitors
18. Sulfonamide derivatives for therapeutic use as fatty acid synthase inhibitors Butlin, R. J.; Caulkett, P. W. R.; Johanesson, P.; Knerr, L. D.; Leach, A.; Newcombe, N. J.; O’Donnell, C. J.; Pointon, H.; Wood, J. M. WO/2008/075070.
Pyrimidine derivatives as EphB4 inhibitors and their preparation, pharmaceutical compositions and use in the treatment of cancer
17. Pyrimidine derivatives as EphB4 inhibitors and their preparation, pharmaceutical compositions and use in the treatment of cancer. Kettle, J. G.; Read, J.; Leach, A.; Barlaam, B. C.; Ducray, R.; Lambert-Van der Brampt, C. M. P. WO/2007/085833.
Preparation of acylamino dibenzothiophenes as DNA-PK inhibitors
16. Preparation of acylamino dibenzothiophenes as DNA-PK inhibitors
Frigerio, Mark; Hummersone, Marc Geoffrey; Menear, Keith Allan; Finlay, Maurice Raymond Verschoyle; Griffen, Edward Jolyon; Ruston, Linette Lys; Morris, Jeffrey James; Ting, Attila Kuan Tsuei; Golding, Bernard Thomas; Griffin, Roger John; et al WO 2010136778 A1.
Preparation of 2-benzimidazolyl-6-morpholino-4-(piperidin-4-yl)pyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
15. Preparation of 2-benzimidazolyl-6-morpholino-4-(piperidin-4-yl)pyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
Butterworth, Sam; Griffen, Edward Jolyon; Pass, Martin WO 2008032072 A1.
Preparation of 2-benzimidazolyl-6-morpholino-4-heterocyclylpyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
14. Preparation of 2-benzimidazolyl-6-morpholino-4-heterocyclylpyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
Butterworth, Sam; Griffen, Edward Jolyon; Pass, Martin WO 2008032028 A1.
Preparation of 2-benzimidazolyl-6-morpholino-4-phenylpyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
13. Preparation of 2-benzimidazolyl-6-morpholino-4-phenylpyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease Butterworth, Sam; Griffen, Edward Jolyon; Pass, Martin WO 2008032086 A1.
Preparation of 4-benzimidazolyl-2-morpholino-6-piperazinyl-pyrimidine derivatives as PI3K and mTOR kinase inhibitors for the treatment of proliferative disorder
12. Preparation of 4-benzimidazolyl-2-morpholino-6-piperazinyl-pyrimidine derivatives as PI3K and mTOR kinase inhibitors for the treatment of proliferative disorder Butterworth, Sam; Griffen, Edward Jolyon; Hill, George Beresford; Pass, Martin WO 2008032033 A1.
Conference Talks
“A Field Manual for Medicinal Chemistry: Towards Real AI in Drug Hunting?” Leventhal Lecture at CUP XX
Keynote lecture at Openeye Scientific’s CUP XX meeting
Presented by Dr Ed Griffen March 11th 2020.
Available with notes on slideshare.
Accelerating lead optimisation with active learning by exploiting MMPA based ADMET knowledge with regression forest potency models
Poster presented by Dr Ed Griffen at the 15th German Conference on Cheminformatics in Mainz, November 2019.
Available on slideshare.
Emerging Challenges for Artificial Intelligence in Medicinal Chemistry
Presentation by Dr Ed Griffen at the IBSA Conference “How Artificial Intelligence Can Change the Pharmaceutical Landscape” – Lugano, Switzerland, October 9th 2019 now on slideshare see the video’s here.
Understanding Patent SAR by network analysis
Applying graph methodology to the relationships between patent compounds described by matched molecular pair analysis we can extract critical compounds within patents, the relationships between patents and even model potency.
Poster presented at the RSC 2018 kinase meeting on slideshare
Virtual Toxicity Panels to Aid the medicinal chemist
Poster presented on interpretable machine learning methods to model critical toxicities and provide clear guidance to the medicinal chemist.
Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI) : A review from the past 8 years of real world examples
Dr Al Dossetter will be in Boston at Merck research labs on the 30th May at the Efficient Drug Discovery through Connected Chemistry meeting. Registration is still open here.
Explainable Artificial Intelligence in Drug Hunting
Dr Ed Griffen’s presentation now available on slideshare: Explainable Artificial Intelligence in Drug Hunting
Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI) – Pistoria Alliance
12th March 2019 – Presentation on slideshare
Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI)
12th March 2019 Pistoia Alliance Meeting
Learning Medicinal Chemistry ADMET Rules ukqsar Sept 2017
29th September 2017 – Learning Medicinal Chemistry ADMET Rules ukqsar Sept 2017
Pharmacophore extraction from Matched Molecular Pair Analysis
7th October 2016 – Pharmacophore extraction from Matched Molecular Pair Analysis
American Chemistry Society meeting Fall 2016
28th September 2016 – American Chemistry Society meeting Fall 2016 MedChemica – Extracting and exploiting medicinal chemistry ADMET knowledge automatically from public and large pharma data
Multi-Parameter Optimization of Pharmaceuticals: the Big-Data Way
3rd September 2013 – Cambridge Med Chemistry conference Fall 2013 Multi-Parameter Optimization of Pharmaceuticals: the Big-Data Way
Publications
Strategies to Mitigate CYP450 Inhibition
Strategies to Mitigate CYP450 Inhibition
From the book:
The Medicinal Chemist’s Guide to Solving ADMET Challenges
Alexander G. Dossetter, Marcel J. de Groot and Sarah E. Skerratt
https://pubs.rsc.org/en/content/chapter/bk9781788012270-00220/978-1-78801-227-0
Small molecule Son of Sevenless 1 (SOS1) inhibitors:
Small molecule Son of Sevenless 1 (SOS1) inhibitors: a review of the patent literature
Severin K. Thompson, Andreas Buckl, Alexander G. Dossetter, Ed Griffen & Adrian Gill
Expert Opinion on Therapeutic Patents, 31(12), 2021, 1189-1204.
A comprehensive review of the patent published with claims for SOS1 inhibitors. An analysis of the spread of simple properties was also included.
Mapping Ligand-Shape Space for Protein–Ligand Systems
Mapping Ligand-Shape Space for Protein–Ligand Systems: Distinguishing Key-in-Lock and Hand-in-Glove Proteins
Joanna Zarnecka, Iva Lukac, Stephen J. Messham, Alhusein Hussin, Francesco Coppola, Steven J. Enoch, Alexander G. Dossetter, Edward J. Griffen, and Andrew G. Leach* J. Chem. Inf. Model. 2021, 61, 4, 1859–1874
March 23, 2021
https://doi.org/10.1021/acs.jcim.1c00089
Chemists: AI Is Here; Unite To Get the Benefits
Edward J. Griffen*, Alexander G. Dossetter, and Andrew G. Leach J. Med. Chem. 2020, 63, 16, 8695–8704 Publication Date:May 27, 2020 https://doi.org/10.1021/acs.jmedchem.0c00163
AI Big Data and the Medicinal Chemist
AI, Big Data and the Medicinal Chemist, Ed Griffen Linked-In Post, May 2018
https://www.linkedin.com/pulse/ai-big-data-medicinal-chemist-ed-griffen/
Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and Artificial Intelligence?
Edward J.Griffen, Alexander G.Dossetter, Andrew G.Leach, Shane Montague, Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence? Drug Discovery Today, online 22 March 2018
https://doi.org/10.1016/j.drudis.2018.03.011
Turbocharging Matched Molecular Pair Analysis
Lukac I, Zarnecka J, Griffen EJ, Dossetter AG, St-Gallay SA, Enoch SJ, et al. Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs. J Chem Inf Model 2017;57:2424–36. http://dx.doi/10.1021/acs.jcim.7b00335
Data-mining patent literature for novel chemical reagents for use in medicinal chemistry design
58) Data-mining patent literature for novel chemical reagents for use in medicinal chemistry design
Jason G. Kettle, Richard A. Ward and Ed Griffen Med. Chem. Commun., 2010,1, 331-338.
WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry
59) WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry
Daniel J. Warner, Edward J. Griffen and Stephen A. St-Gallay
J. Chem. Inf. Model., 2010, 50 (8), pp 1350–1357
Publication Date (Web): August 6, 2010 (Article)
DOI: 10.1021/ci100084s
A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series
60) A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series. Dossetter, Alexander G. Bioorganic & Medicinal Chemistry (2010), 18(12), 4405-4414.
Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen
61) Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen
Leach, A. G.*; Kidley, N. J. J. Chem. Inf. Model. 2011, 51, 1048-1063.
“The Discovery of Benzanilides as c-Met Receptor Tyrosine Kinase Inhibitors by a Directed Screening approach”
62) “The Discovery of Benzanilides as c-Met Receptor Tyrosine Kinase Inhibitors by a Directed Screening approach”
Allen, J. V.; Bardelle, C.; Blades, K.; Buttar, D.; Chapman, L.; Colclough, N.; Dossetter, A. G.; Garner, A. P.; Girdwood, A.; Lambert, C.; Leach, A. G.; Law, B.; Major, J.; Plant, H.; Slater, A. M. Bioorganic & Medicinal Chemistry Letters (2011), 21(18), 5224-5229.
Matched Molecular Pairs as a Medicinal Chemistry Tool
63) Matched Molecular Pairs as a Medicinal Chemistry Tool
Griffen, E.; Leach, A. G.*; Robb, G. R.; Warner, D. J. J. Med. Chem. 2011, 54, 7739-7750.
“Discovery, optimisation and in vivo evaluation of novel GPR119 agonists”
64) “Discovery, optimisation and in vivo evaluation of novel GPR119 agonists”
Brocklehurst, K. J.; Broo, A.; Butlin, R. J.; Brown, H. S.; Clarke, D. S.; Davidsson, Ö.; Goldberg, K.; Groombridge, S. D.; Kelly, E. E.; Leach, A.; McKerrecher, D.; O’Donnell, C.; Poucher, S.; Schofield, P.; Scott, J. S.; Teague, J.; Westgate, L.; Wood, M. J. M Bioorg. Med. Chem. Lett. 2011, 21, 7310-7316.
DNA-dependent protein kinase (DNA-PK) inhibitors: Structure-activity relationships for O-alkoxyphenylchromen-4-one probes of the ATP-binding domain
65) DNA-dependent protein kinase (DNA-PK) inhibitors: Structure-activity relationships for O-alkoxyphenylchromen-4-one probes of the ATP-binding domain
Clapham, Kate M.; Bardos, Julia; Finlay, M. Raymond V.; Golding, Bernard T.; Griffen, Edward J.; Griffin, Roger J.; Hardcastle, Ian R.; Menear, Keith A.; Ting, Attilla; Turner, Paul; et al Bioorganic & Medicinal Chemistry Letters (2011), 21(3), 966-970.DOI: 10.1016/j.bmcl.2010.12.047
“Do Glycosyl Sulfonium Ions Engage in Neighbouring-Group Participation? A Study of Oxathiane Glycosyl Donors and the Basis for their Stereoselectivity”
66) “Do Glycosyl Sulfonium Ions Engage in Neighbouring-Group Participation? A Study of Oxathiane Glycosyl Donors and the Basis for their Stereoselectivity”
Fascione, M. A.; Kilner, C. A.; Leach, A. G.; Turnbull, W. B. Chem. Eur. J. 2012, 18, 321-333.
“Mechanistic Studies on a Sulfoxide Transfer Reaction Mediated by Diphenyl Sulfoxide/Triflic Anhydride”
67) “Mechanistic Studies on a Sulfoxide Transfer Reaction Mediated by Diphenyl Sulfoxide/Triflic Anhydride”
Fascione, M. A.; Adshead, S. J.; Mandal, P. K.; Kilner, C. A.; Leach, A. G.; Turnbull, W. B. Chem. Eur. J. 2012, 18, 2987-2997.
Enantiomeric pairs reveal that key medicinal chemistry parameters vary more than simple physical property based models can explain
68) Enantiomeric pairs reveal that key medicinal chemistry parameters vary more than simple physical property based models can explain
Andrew G. Leach, Elizabeth A. Pilling, Alfred A. Rabow, Simone Tomasi, Nabil Asaad, Niklaas J. Buurma, Andrew Ballard and Stefania Narduolo Med. Chem. Commun., 2012,3, 528-540.
Oxadiazole isomers: all bioisosteres are not created equal
69) Oxadiazole isomers: all bioisosteres are not created equal
Kristin Goldberg, Sam Groombridge, Julian Hudson, Andrew G. Leach, Philip A. MacFaul, Adrian Pickup, Ruth Poultney, James S. Scott, Per H. Svensson and Joseph Sweeney Med. Chem. Commun., 2012,3, 600-604.
Rationally Designing Safer Anilines: The Challenging Case of 4-Aminobiphenyls
70) Rationally Designing Safer Anilines: The Challenging Case of 4-Aminobiphenyls
Birch, A. M.; Groombridge, S.; Law, R.; Leach, A. G.*; Mee, C.; Schramm, C. J. Med. Chem. 2012, 55, 3923-3933.
Protein–Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase
71) Protein–Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase
Richard A. Norman, Anne-Kathrin Schott, David M. Andrews, Jason Breed, Kevin M. Foote, Andrew P. Garner, Derek Ogg, Jonathon P. Orme, Jennifer H. Pink, Karen Roberts, David A. Rudge, Andrew P. Thomas, and Andrew G. Leach
J. Med. Chem., 2012, 55 (11), pp 5003–5012
Use of Small-Molecule Crystal Structures To Address Solubility in a Novel Series of G Protein Coupled Receptor 119 Agonists: Optimization of a Lead and in Vivo Evaluation
72) Use of Small-Molecule Crystal Structures To Address Solubility in a Novel Series of G Protein Coupled Receptor 119 Agonists: Optimization of a Lead and in Vivo Evaluation
Scott, J. S.; Birch, A. M.; Brocklehurst, K. J.; Broo, A.; Brown, H. S.; Butlin, R. J.; Clarke, D. S.; Davidsson, O.; Ertan, A.; Goldberg, K.; Groombridge, S. D.; Hudson, J. A.; Laber, D.; Leach, A. G.; MacFaul, P. A.; McKerrecher, D.; Pickup, A.; Schofield, P.; Svensson, P. H.; Sörme, P.; Teague, J. J. Med. Chem. 2012, 55, 5361-5379.
“Protein–Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.”
73) “Protein–Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.”
Norman, R. A.; Schott, A.-S.; Andrews, D. M.; Breed, J.; Foote, K. M.; Garner, A. P.; Ogg, D.; Orme, J. P; Pink, J. H.; Roberts, K.; Rudge, D. A.; Thomas, A. P.; Leach, A. G.* J. Med. Chem. 2012, 55, 5003-5012.
“Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes.”
74) “Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes.”
McCoull, W.; Addie, M. S.; Birch, A. M.; Birtles, S.; Buckett, L. K.; Butlin, R. J.; Bowker, S. S.; Boyd, S.; Chapman, S.; Davies, R. D. M.; Donald, C. S.; Green, C. P.; Jenner, C.; Kemmitt, P. D.; Leach, A. G.; Moody, G. C.; Morentin Gutierrez, P.; Newcombe, N. J.; Nowak, T.; Packer, M. J.; Plowright, A. T.; Revill, J.; Schofield, P.; Sheldon, C.; Stokes, S.; Turnbull, A. V.; Wang, S. J. Y.; Whalley, D. P.; Wood, J. M. Bioorg. Med. Chem. Letters 2012, 22, 3873-3878.
A System for Encoding and Searching Markush Structures
75) A System for Encoding and Searching Markush Structures
Cosgrove, D. A.; Green, K. M.; Leach, A. G.; Poirrette, A.; Winter, J. J. Chem. Inf. Model. 2012, 52, 1936-1947.
Patents
Cyanocyclopropylcarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases
37. Cyanocyclopropylcarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases. Dossetter, Alexander Graham; Heron, Nicola Murdoch PCT Int. Appl. (2008), WO 2009001129.
1,2-Cyclohexanedicarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases
36. 1,2-Cyclohexanedicarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases. Dossetter, Alexander Graham; Heron, Nicola Murdoch. PCT Int. Appl. (2008), WO 2009001128.
Cyanocyclopropylcarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases
35. Cyanocyclopropylcarboxamides as cathepsin inhibitors and their preparation and use in the treatment of diseases. Crawford, James John; Dossetter, Alexander Graham; Finlayson, Jonathan Erle; Heron, Nicola Murdoch. PCT Int. Appl. (2008), WO 2009001127.
Preparation of amide-indoles as antagonists of gonadotropin releasing hormone (GnRH)
34. Preparation of amide-indoles as antagonists of gonadotropin releasing hormone (GnRH). Wardleworth, James Michael; Dossetter, Alexander Graham; Halsall, Christopher Thomas. (Astrazeneca AB, Swed.; Astrazeneca UK Limited). PCT Int. Appl. (2002), 61 pp. WO 2002092565
Preparation of 6H-thieno[2,3-b]pyrrole derivatives as antagonists of gonadotropin-releasing hormone (GnRh) for treating sex hormone related conditions
33. Preparation of 6H-thieno[2,3-b]pyrrole derivatives as antagonists of gonadotropin-releasing hormone (GnRh) for treating sex hormone related conditions. Foote, Kevin Michael; Matusiak, Zbigniew; Dossetter, Alexander Graham; Arnould, Jean Claude; Lamorlette, Maryannick Andree; Delouvrie, Benedicte; Hamon, Annie. (AstraZeneca AB, Swed.; AstraZeneca UK Limited). PCT Int. Appl. (2004), 215 pp. WO2004018480 A1
Amine derivatives of imidazo[1,2-a]pyridine useful as antagonists of gonadotropin releasing hormone
32. Amine derivatives of imidazo[1,2-a]pyridine useful as antagonists of gonadotropin releasing hormone. Dossetter, Alexander Graham; Kenny, Peter; McKerrecher, Darren; Wardleworth, Michael. (Astrazeneca AB, Swed.; Astrazeneca UK Limited). PCT Int. Appl. (2002), WO2002066478
Preparation of substituted imidazopyridines for antagonizing gonadotropin releasing hormone activity
31. Preparation of substituted imidazopyridines for antagonizing gonadotropin releasing hormone activity. Dossetter, Alexander Graham; Kenny, Peter; McKerrecher, Darren; Wardleworth, Michael. (Astrazeneca AB, Swed.; Astrazeneca UK Limited). PCT Int. Appl. (2002), 98 pp. WO2002066477A2
Preparation of cyanoguanidinoethylindoles GnRH antagonists
30. Preparation of cyanoguanidinoethylindoles GnRH antagonists. Wardleworth, Michael; Dossetter, Alexander Graham; Halsall, Chris T. (Astrazeneca AB, Swed.; Astrazeneca UK Limited). PCT Int.Appl. (2002), 65 pp. WO2002066459
Catalytic asymmetric cycloaddition reactions of dienes and aldehydes
29. Catalytic asymmetric cycloaddition reactions of dienes and aldehydes. Jacobsen, Eric N.; Schaus, Scott E.; Dossetter, Alexander G.; Jamison, Timothy F. (Harvard University, USA). U.S. (2001), 39 pp., US 6,130,340.
28. Asymmetric cycloaddition reactions using transition metal chiral Schiff base complexes. Jacobsen, Eric N.; Schaus, Scott E.; Dossetter, Alexander G.; Jamison, Timothy F. WO 2000050365A1
4-Amino-7,8-Dihydropyrimido[5,4-F][1,4]Oxazepin-5(6h)-One Based Dgat1 Inhibitors
27. 4-Amino-7,8-Dihydropyrimido[5,4-F][1,4]Oxazepin-5(6h)-One Based Dgat1 Inhibitors Birch, A. M.; Goldberg, F. W.; Leach, A. WO 2011121350.
Adamantyl Iminocarbonyl-Substituted Pyrimidines As Inhibitors Of 11-Beta-HSD1
26. Adamantyl Iminocarbonyl-Substituted Pyrimidines As Inhibitors Of 11-Beta-HSD1 Bennett, S. N. L.; Goldberg, F. W.; Leach, A.; Whittamore, P. R. O.; Sörme, P. US20110092526.
Pyrazine Carboxamides As Inhibitors Of DGAT1
25. Pyrazine Carboxamides As Inhibitors Of DGAT1 Birch, A. M.; Butlin, R. J.; Campbell, L.; Green, C.; Leach, A.; Murray, P. M.; Ryberg, P. O.; Waring, M. J. WO/2010/146395.
Substituted Pyrimidin-5-Carboxamides
24. Substituted Pyrimidin-5-Carboxamides Gill, A. L.; Leach, A.; Packer, M.; Scott, J. S.; Sörme, P.; Swales, J. G.; Whittamore, P. R. O. WO/2009/130496.
Carbamoyl compounds as DGAT1 inhibitors
23. Carbamoyl compounds as DGAT1 inhibitors. Bauer, U. A.; Birch, A. M.; Butlin, R. B.; Green, C.; Barlind, J. G.; Hovland, R.; Johannesson, P.; Leach, A.; Noeske, A. T.; Petersson, A. U. WO/2009/081195
Pyrrolo [2, 3 -d] pyrimidin derivatives as protein kinase B inhibitors
22. Pyrrolo [2, 3 -d] pyrimidin derivatives as protein kinase B inhibitors. Johnson, P. D.; Leach, A; Luke, R. W. A.; Matusiak, Z. S.; Morris, J. J. WO/2009/047/563.
Substituted piperidines having protein kinase inhibiting activity
21. Substituted piperidines having protein kinase inhibiting activity Woodhead, S. J.; Frederickson, M.; Hamlett, C.; Woodhead, A. J.; Verdonk, M. L.; Sore, H. F.; Walker, D. W.; Blurton, P.; Collins, I.; Cheung, K. M.; Caldwell, J.; Da Fonseca Mchardy, T. F.; Luke, R. W. A.; Matusiak, Z. S.; Leach, A.; Morris, J. J. WO/2008/075109.
Piperidine derivatives for the treatment of obesity
20. Piperidine derivatives for the treatment of obesity Butlin, R. J.; Caulkett, P. W. R.; Leach, A.; Newcombe, N. J.; O’Donnell, C. J.; Wood, J. M. WO/2008/075077.
Piperidine derivatives for the treatment of obesity
19. Piperidine derivatives for the treatment of obesity Butlin, R. J.; Caulkett, P. W. R.; Leach, A.; Newcombe, N. J.; O’Donnell, C. J.; Wood, J. M. WO/2008/075064.
Sulfonamide derivatives for therapeutic use as fatty acid synthase inhibitors
18. Sulfonamide derivatives for therapeutic use as fatty acid synthase inhibitors Butlin, R. J.; Caulkett, P. W. R.; Johanesson, P.; Knerr, L. D.; Leach, A.; Newcombe, N. J.; O’Donnell, C. J.; Pointon, H.; Wood, J. M. WO/2008/075070.
Pyrimidine derivatives as EphB4 inhibitors and their preparation, pharmaceutical compositions and use in the treatment of cancer
17. Pyrimidine derivatives as EphB4 inhibitors and their preparation, pharmaceutical compositions and use in the treatment of cancer. Kettle, J. G.; Read, J.; Leach, A.; Barlaam, B. C.; Ducray, R.; Lambert-Van der Brampt, C. M. P. WO/2007/085833.
Preparation of acylamino dibenzothiophenes as DNA-PK inhibitors
16. Preparation of acylamino dibenzothiophenes as DNA-PK inhibitors
Frigerio, Mark; Hummersone, Marc Geoffrey; Menear, Keith Allan; Finlay, Maurice Raymond Verschoyle; Griffen, Edward Jolyon; Ruston, Linette Lys; Morris, Jeffrey James; Ting, Attila Kuan Tsuei; Golding, Bernard Thomas; Griffin, Roger John; et al WO 2010136778 A1.
Preparation of 2-benzimidazolyl-6-morpholino-4-(piperidin-4-yl)pyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
15. Preparation of 2-benzimidazolyl-6-morpholino-4-(piperidin-4-yl)pyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
Butterworth, Sam; Griffen, Edward Jolyon; Pass, Martin WO 2008032072 A1.
Preparation of 2-benzimidazolyl-6-morpholino-4-heterocyclylpyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
14. Preparation of 2-benzimidazolyl-6-morpholino-4-heterocyclylpyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
Butterworth, Sam; Griffen, Edward Jolyon; Pass, Martin WO 2008032028 A1.
Preparation of 2-benzimidazolyl-6-morpholino-4-phenylpyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease
13. Preparation of 2-benzimidazolyl-6-morpholino-4-phenylpyrimidine derivatives as PI3K and mTOR inhibitors for treatment of proliferative disease Butterworth, Sam; Griffen, Edward Jolyon; Pass, Martin WO 2008032086 A1.
Preparation of 4-benzimidazolyl-2-morpholino-6-piperazinyl-pyrimidine derivatives as PI3K and mTOR kinase inhibitors for the treatment of proliferative disorder
12. Preparation of 4-benzimidazolyl-2-morpholino-6-piperazinyl-pyrimidine derivatives as PI3K and mTOR kinase inhibitors for the treatment of proliferative disorder Butterworth, Sam; Griffen, Edward Jolyon; Hill, George Beresford; Pass, Martin WO 2008032033 A1.
Conference Talks
“A Field Manual for Medicinal Chemistry: Towards Real AI in Drug Hunting?” Leventhal Lecture at CUP XX
Keynote lecture at Openeye Scientific’s CUP XX meeting
Presented by Dr Ed Griffen March 11th 2020.
Available with notes on slideshare.
Accelerating lead optimisation with active learning by exploiting MMPA based ADMET knowledge with regression forest potency models
Poster presented by Dr Ed Griffen at the 15th German Conference on Cheminformatics in Mainz, November 2019.
Available on slideshare.
Emerging Challenges for Artificial Intelligence in Medicinal Chemistry
Presentation by Dr Ed Griffen at the IBSA Conference “How Artificial Intelligence Can Change the Pharmaceutical Landscape” – Lugano, Switzerland, October 9th 2019 now on slideshare see the video’s here.
Understanding Patent SAR by network analysis
Applying graph methodology to the relationships between patent compounds described by matched molecular pair analysis we can extract critical compounds within patents, the relationships between patents and even model potency.
Poster presented at the RSC 2018 kinase meeting on slideshare
Virtual Toxicity Panels to Aid the medicinal chemist
Poster presented on interpretable machine learning methods to model critical toxicities and provide clear guidance to the medicinal chemist.
Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI) : A review from the past 8 years of real world examples
Dr Al Dossetter will be in Boston at Merck research labs on the 30th May at the Efficient Drug Discovery through Connected Chemistry meeting. Registration is still open here.
Explainable Artificial Intelligence in Drug Hunting
Dr Ed Griffen’s presentation now available on slideshare: Explainable Artificial Intelligence in Drug Hunting
Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI) – Pistoria Alliance
12th March 2019 – Presentation on slideshare
Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI)
12th March 2019 Pistoia Alliance Meeting
Learning Medicinal Chemistry ADMET Rules ukqsar Sept 2017
29th September 2017 – Learning Medicinal Chemistry ADMET Rules ukqsar Sept 2017
Pharmacophore extraction from Matched Molecular Pair Analysis
7th October 2016 – Pharmacophore extraction from Matched Molecular Pair Analysis
American Chemistry Society meeting Fall 2016
28th September 2016 – American Chemistry Society meeting Fall 2016 MedChemica – Extracting and exploiting medicinal chemistry ADMET knowledge automatically from public and large pharma data
Multi-Parameter Optimization of Pharmaceuticals: the Big-Data Way
3rd September 2013 – Cambridge Med Chemistry conference Fall 2013 Multi-Parameter Optimization of Pharmaceuticals: the Big-Data Way