Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
- 1 January 1997
- journal article
- research article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 11 (4) , 409-422
- https://doi.org/10.1023/a:1007988708826
Abstract
A novel molecular descriptor (EVA) based upon calculated infrared range vibrational frequencies is evaluated for use in QSAR studies. The descriptor is invariant to both translation and rotation of...Keywords
This publication has 23 references indexed in Scilit:
- Quantum-Chemical Descriptors in QSAR/QSPR StudiesChemical Reviews, 1996
- A new procedure for improving the predictiveness of CoMFA models and its application to a set of dihydrofolate reductase inhibitorsJournal of Computer-Aided Molecular Design, 1995
- PRO_LIGAND: An Approach to de Novo Molecular Design. 2. Design of Novel Molecules from Molecular Field Analysis (MFA) Models and PharmacophoresJournal of Medicinal Chemistry, 1994
- Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological ActivityJournal of Medicinal Chemistry, 1994
- Compass: Predicting Biological Activities from Molecular Surface Properties. Performance Comparisons on a Steroid BenchmarkJournal of Medicinal Chemistry, 1994
- Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepinesJournal of Computer-Aided Molecular Design, 1993
- Predictive binding of .beta.-carboline inverse agonists and antagonists via the CoMFA/GOLPE approachJournal of Medicinal Chemistry, 1992
- HINT: A new method of empirical hydrophobic field calculation for CoMFAJournal of Computer-Aided Molecular Design, 1991
- Synthesis, ligand binding, QSAR, and CoMFA study of 3.beta.-(p-substituted phenyl)tropane-2.beta.-carboxylic acid methyl estersJournal of Medicinal Chemistry, 1991
- Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteinsJournal of the American Chemical Society, 1988