Science Resources: Publication

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How the AI revolution can accelerate early drug discovery
Abstract In this article in Drug Target Review, Rob Scoffin and Matthew Habgood look to the future of drug discovery and the roles that artificial...
Application of Free Energy Perturbation (FEP) Methodology for Predicting the Binding Affinity of Macrocyclic JAK2 Inhibitor Analogues of Pacritinib
Abstract Pacritinib, an orally bioavailable macrocyclic inhibitor of Janus Kinase 2, has shown efficacy for the treatment of myelofibrosis....
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...
Adaptive Lambda Scheduling: A Method for Computational Efficiency in Free Energy Perturbation Simulations
Abstract Recent increases in the availability of computational power have improved the accessibility of ligand–protein relative binding free...
Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry
Abstract Pacritinib, an orally bioavailable macrocyclic inhibitor of Janus Kinase 2, has shown efficacy for the treatment of myelofibrosis....
Virtual Screening in Modern Computational Chemistry
Virtual screening is a firmly established technique in computational drug design which has saved the pharmaceutical industry billions of dollars...
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