Novel Antimalarial Drug Candidates Generated in silico by Analysis of Public HTS Data

Authors: Clark RD, Lawless M, Woltosz WS
Conference: AAPS
Keywords: ADMET-risk, cytochrome P-450 CYP3A, in silico design, metabolic stability, quantitative structure-activity relationships (QSAR)
Division: Simulations Plus

Purpose

Carry out a prospective experiment to demonstrate the ability of in silico drug design tools to design new lead drug candidates from phenotypic screening data.

American Association of Pharmaceutical Scientists (AAPS) Annual Meeting & Exposition, October 14-18, 2012, Chicago, IL

By Robert D Clark, Michael S Lawless and Walter S Woltosz