Systematic Generation of Chemical Structures for Rational Drug Design Based on QSAR Models
Keywords: APPLICABILITY DOMAIN (AD); Applicability domain; CoMFA; CoMSIA; EA-based structure generation; Ensemble Learning; Euclidean distance; GA; GAs; GDB (generated a database); GDB-13; Gaussian functions; IR spectrum; Kier index; LFA-1/ICAM-1 peptide inhibitors; MOLGEN; Mahalanobis distance; N-methyl-D-aspartic acid (NMDA); NMR spectrum; Probability Density Distribution; QSAR; QSAR Models; QSPR; Rational Drug Design; SMILES; Structure-based drug design (SBDD); Tanimoto coefficient; WHIM; acyclic hydrocarbons; applicability domain; arbitrary vertices; back propagation neural networks (BPNN); canonicalized path; centroid; chemical space; chemometrics; drug design; hydrofluoroether (HFE); kernel-PLS; lead generation; linear Gaussian models; metabolic stability; molecular design; octanol-water partition coefficient; silico screening; structure generation; support vector regression (SVR)
Document Type: Research Article
Publication date: 01 March 2011
- Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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