Work

Emerging methods on second-stage virtual screening

Year: 2016

Type: other

Abstract: I present my research group's recent progress in free energy calculations based on multiple rigid receptor structures. For T4 lysozyme, the free energy estimates closely reproduce those from flexible receptor free energy calculations. These computational tools are potentially useful in virtual screening to obtain probes for chemical biology and drug discovery.

DOI: 10.7490/f1000research.1112279.1

Author: David Minh

Institution: Illinois Institute of Technology

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: gold

OpenAlex ID: W2542434119

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