Molecular Docking and Structure-Based Virtual Screenings as Efficient Tools in Bioorganic and Medicinal Chemistry

Dear Colleagues,

Molecular docking has become a classical tool to gain insight into structure–activity relationships by analyzing the binding modes of drug candidates to molecular targets. This technique also permits the in-silico design of active biomolecules. Structure-based virtual screenings have also changed traditional screenings by decreasing the number of tested compounds using in silico filters. For docking and docking-based virtual screening, the availability of compound databases and structures of protein targets obtained by biophysical techniques or homology modeling is essential to develop new strategies for discovering new bioactive molecules.

This Topical Collection aims at reporting new achievements in molecular docking and virtual screening studies in the field of bioorganic and medicinal chemistry, in terms of strategies, methodologies, and case studies.

Dr. Laurent Soulère
Collection Editor

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