The MedChemica Bucket List
100 Papers Every Medicinal and Computational Chemist Should Read
BucketListPapers 91/100 – How to Assess Uncertainty in a Given Data Set.
As the abstract says “The maximum achievable accuracy of in silico models depends on the quality of the experimental data.” The paper describes beautifully,...
BucketListPapers 92/100: Here Come the Matched Pair Papers!
Presenters at medicinal chemistry conference now use the phrases ‘matched pairs’ and ‘matched pair analysis’, showing the technique has become a ‘must-have’ part of...
BucketListPapers 93/100: More Matched Pairs Papers!
A critical part of Matched Molecular Pair Analysis is the includsion of the chemical environment information with the chemical change. Scientists at GSK were...
BucketListPapers 94/100 It is more than physical properties alone…
We learn at degree level that the enantiomeric compounds have properties which are exactly the same, but for measurements like polarised light. However, when...
BucketListPapers 95/100: Automated workflow for multiobjective de novo design
De novo drug design involves the enumeration of new molecules with the aim of satisfying multiple activity and pharmacokinetic objectives. The combination of multiparameter...
BucketListPapers 96/100: Automating Structure-Activity Evaluation
The main principles of the drug discovery process rely on a correlation existing between a chemical structure and it’s activity. This #BucketListPapers integrates two...
BucketListPapers 97/100: Still relevant today…
From the title of this #BucketListPapers you would think it was just out. Given the resurgence of deep learning methods to devises synthetic routes...
BucketListPapers 98/100: Walking with Purpose
A drug discovery project has various twist and turns in its iterative design and optimisation process that can cover various areas of chemical space....
BucketListPapers 99/100: The importance of validating statistical methods against real-world data
In this #BucketListPapers, software used for statistical analysis of fMRI data, specifically those that are designed to correct for familywise error (FWE), are validated...
BucketListPapers 100/100: Everything You Have Read Maybe Untrue…
We’ve made it to the last paper in our #BucketListPapers series, and for that reason we are now going to tell you everything you...
