New Developments in Medicinal Chemistry

Volume: 2

Current State-of-the-art for Virtual Screening and Docking Methods

Author(s): Carlton Anthony Taft and Carlos Henrique Tomich de Paula da Silva

Pp: 3-169 (167)

Doi: 10.2174/9781608059546114020004

* (Excluding Mailing and Handling)


The current state of the art for docking and virtual screening methods in drug design have been reviewed, emphasizing their important contribution in aiding drug design and discovery. We summarize our contributions during the last decade, with proposals of novel inhibitors for Cancer, AIDS, Diabetes, Parkinson, Alzheimer and other diseases. Homology, fragment, consensus, bioisosteric, scaffold, pharmacophore, induced fit, chemogenomics and knowledge-based protocols have been described. The basics have been given for binding affinities, molecular dynamics, water and solvation, QM, QM/MM, free energy simulations, molecular shapes and fields. We also discuss virtual screening and comment on hotspots (protein docking, stem cells, workflow pipelines, different types of ligands/targets, cloud, high-performance, grid computing, chemical libraries, evaluations, benchmarks and validations). We describe the procedures of fifty programs that use the protocols reviewed.

Keywords: Binding affinity, biosiosteric, chemical libraries, chemogenomics, confidence, consensus, evaluations benchmarks, fragment, future trends, homology, induced fit, knowledge based, pharmacophore, recent virtual screening and docking programs, scaffold, similarity, validations.

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