Publication In Silico Methods for Ranking Ligand–Protein Interactions and Predicting Binding Affinities: Which Method is Right for You?Measuring how well a ligand binds to its target is a central aim of all drug discovery programs and a range of computational methods can be used. So...
Publication Application of Free Energy Perturbation (FEP) Methodology for Predicting the Binding Affinity of Macrocyclic JAK2 Inhibitor Analogues of PacritinibAbstract Pacritinib, an orally bioavailable macrocyclic inhibitor of Janus Kinase 2, has shown efficacy for the treatment of myelofibrosis....
Publication Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistryAbstract Pacritinib, an orally bioavailable macrocyclic inhibitor of Janus Kinase 2, has shown efficacy for the treatment of myelofibrosis....
Publication Adaptive Lambda Scheduling: A Method for Computational Efficiency in Free Energy Perturbation SimulationsAbstract Recent increases in the availability of computational power have improved the accessibility of ligand–protein relative binding free...
Publication How the AI revolution can accelerate early drug discoveryAbstract In this article in Drug Target Review, Rob Scoffin and Matthew Habgood look to the future of drug discovery and the roles that artificial...
Publication Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline
Publication Virtual Screening in Modern Computational ChemistryVirtual screening is a firmly established technique in computational drug design which has saved the pharmaceutical industry billions of dollars...
Publication Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells
