Protein function annotation by local binding site surface similarity
This paper demonstrates how the Surflex-PSIM method can help investigate hypotheses around protein function in cases where function cannot be determined by sequence similarity.
Quantitative estimate of Drug-likeness in StarDrop
In the article, Bickerton et al. (2012) “The Chemical Beauty of Drugs” Nature Chemistry 4, 90–98, the authors proposed a measure of ‘drug-likeness’, the Quantitative…
Preprint: considering the impact of ‘drug-like’ properties on the chance of success
Summary There are many different definitions of ‘drug-like’, with rules proposed based on property trends seen in successful drugs. In…
Iterative refinement of a binding pocket model: active computational steering of lead optimisation
Computational approaches for binding affinity prediction are most frequently demonstrated through cross-validation within a series of molecules or through performance shown on a blinded test set. Here, we show how such a system performs in an iterative, temporal lead optimization exercise. A series of gyrase inhibitors with known synthetic order formed the set of molecules that could be selected for “synthesis.”
Does your model weigh the same as a Duck?
This article discusses logic fallacies in the context of off-target predictive modelling.
Overcoming psychological barriers to good discovery decisions
Summary This article explores the psychological barriers and risks of cognitive biases to R&D decision-making. It contrasts current practice with…