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

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

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

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

    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

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