Prediction of CNS Activity of Compound Libraries Using Substructure Analysis
- 24 December 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 43 (1), 155-160
- https://doi.org/10.1021/ci0102721
Abstract
An in silico ADME/Tox prediction tool based on substructural analysis has been developed. The tool called SUBSTRUCT has been used to predict CNS activity. Data sets with CNS active and nonactive drugs were extracted from the World Drug Index (WDI). The SUBSTRUCT program predicts CNS activity as good as a much more complicated artificial neural network model. SUBSTRUCT separates the data sets with approximately 80% accuracy. Substructural analysis also shows surprisingly large differences in substructure profiles between CNS active and nonactive drugs.Keywords
This publication has 15 references indexed in Scilit:
- Pharmacokinetics and Metabolism in Drug DesignMethods and Principles in Medicinal Chemistry, 2001
- Physicochemical Profiling (Solubility, Permeability and Charge State)Current Topics in Medicinal Chemistry, 2001
- “Holistic” In Silico Methods to Estimate the Systemic and CNS Bioavail-abilities of Potential Chemotherapeutic AgentsCurrent Topics in Medicinal Chemistry, 2001
- Prediction of Intestinal Absorption and Blood-Brain Barrier Penetration by Computational MethodsCombinatorial Chemistry & High Throughput Screening, 2001
- Potential Drugs and Nondrugs: Prediction and Identification of Important Structural FeaturesJournal of Chemical Information and Computer Sciences, 2000
- Designing Libraries with CNS ActivityJournal of Medicinal Chemistry, 1999
- A Scoring Scheme for Discriminating between Drugs and NondrugsJournal of Medicinal Chemistry, 1998
- Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?Journal of Medicinal Chemistry, 1998
- A statistical-heuristic method for automated selection of drugs for screeningJournal of Medicinal Chemistry, 1977
- Substructural analysis. Novel approach to the problem of drug designJournal of Medicinal Chemistry, 1974