Navigating the intricacies of molecular docking

Research output: Contribution to journalEditorialResearchpeer-review

Abstract

[Extract] Computational molecular modeling refers to a collection of techniques used to explore and establish in silico models for the understanding of molecular interactions present in systems. These systems including those within the biological environment, and computational techniques have been in use since the 1980s. Presently, computational chemistry techniques are at a level of unprecedented availability, with computational power and software availability making computational studies more feasible than ever before. In this way, computational chemistry has become a mainstay in the academic process of molecular design, and particularly in drug design as used in medicinal chemistry. In this editorial, we will focus on common software packages and techniques that can be performed on typical desktop computer systems available to any academic researcher for use.
Original languageEnglish
Number of pages4
JournalFuture Medicinal Chemistry
DOIs
Publication statusE-pub ahead of print - 6 Feb 2020

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