Molecular Docking in Drug Discovery
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (1 July 2021) | Viewed by 32309
Special Issue Editor
Interests: molecular docking; drug discovery; protein folding; biopolymers; aggregation; solvent–protein interactions; salt–protein interactions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The accurate in silico prediction of small molecule-receptor complex geometries, i.e., molecular docking, offers great promise in driving the rational development of novel small-molecule therapeutics. Despite successes over the past 20 years in aiding drug development, persistent open questions as to how to improve both the accuracy of ligand-binding pose and affinity predictions, while also increasing computational efficiency, remain. It is important to note, that although these open questions remain, recent methodological developments are now providing pathways towards overcoming previously “undruggable” targets. In this Special Issue, we seek to highlight methodological reviews, novel molecular docking approaches, and new performance benchmarks, to guide future methodological development. Innovative applications of current docking methods are also of interest, particularly docking campaigns against traditionally “undruggable” targets.
You may choose our Joint Special Issue in Chemistry.
Dr. Micholas Dean Smith
Guest Editor
Keywords
- computational drug discovery
- docking
- induced fit
- ligand ranking
- pose prediction
- binding affinity
- rescoring