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So far jacqui has created 6 blog entries.

Comp. Chem. Paper of the Month – Dec 2023


Modelling P-gp efflux may help us design better molecules   In order to treat disorders of the central nervous system (CNS), it is essential to design molecules that can cross the blood-brain barrier (BBB), a layer of tightly packed endothelial cells rich in P-glycoprotein (P-gp) efflux pumps that protect the CNS from circulatory chemicals. Designing

Comp. Chem. Paper of the Month – Dec 20232023-12-21T14:48:02+00:00

MedChem paper of the month – Nov 2023


The Importance of Tracking "Missing' Metabolites: How and Why? Throughout the course of in-vivo studies, the task of tracking where a drug goes and what it does after entering a living system is, of course, a routine activity for Medicinal Chemists and DMPK Scientists. The data generated will inform the likely outcome of drug dosing

MedChem paper of the month – Nov 20232023-11-14T14:05:03+00:00

Comp. Chem. Paper of the Month – June 2023


Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit This useful perspective article discusses many recent attempts at applying machine learning strategies (particularly transfer and active learning) to reaction improvement and discovery. The authors present many of the examples where researchers have sought to apply these methods and achieve a balanced perspective on the

Comp. Chem. Paper of the Month – June 20232023-06-16T10:22:23+00:00

MedChem paper of the month June 2023


Discovery of an Oral, Beyond-Rule-of-Five Mcl‐1 Protein−Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. In this paper, researchers from Janssen Pharmaceuticals were searching for a bespoke inhibitor of myeloid cell leukemia 1 (Mcl-1), which is among a family of proteins that regulate apoptosis, and is over-expressed in a number of hematological cancers and

MedChem paper of the month June 20232023-06-14T13:10:50+00:00

Comp. Chem. Paper of the Month – Feb 2023


    A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds   Current Topics in Medicinal Chemistry, 2023, 23, 3-16   For this month’s computational chemistry paper of the month, we have chosen to highlight a recent review of the computational approaches used to identify inhibitors of

Comp. Chem. Paper of the Month – Feb 20232023-02-22T15:19:14+00:00

Beyond Rule of Five – A MedChemica Review


Recent bRo5 publications Figure 1: Picture summarising the limitations of obeying the Ro5 and the versatility obtained by going beyond (www.sciencedirect.com/science/article/abs/pii/S1367593117300480?via%3Dihub). Cast our minds back... It’s been more than 25 years since a Pfizer chemist: Christopher Lipinski, published1 his influential analysis of the calculated physical properties of a set of candidate drugs, leading to the well-known

Beyond Rule of Five – A MedChemica Review2023-04-13T14:49:12+00:00
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