Events The 1st International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

10.3390/ecsoc-1-02069

This submission belongs to the session f. Information and Compound Archives Management of the event The 1st International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Sep, 1997

Citation

B. Rohde, D. Poppinger, Alberto Gobbi, Finding Biological Active Compounds in Large Databases;, in Proceedings of The 1st International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 1997, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-1-02069

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Finding Biological Active Compounds in Large Databases;

Alberto Gobbi ¹

D. Poppinger ¹

B. Rohde ¹

1. Novartis AG, Postfach, CH-4002 Basel, Switzerland

Abstract

A method is proposed, and shown to be able to find active compounds in a Large Database by iterative selection/screening cycles. The method is derived from genetic algorithms. Starting from an initial small parent population the next compounds to screen are selected by similarity search based on the structural features of two high rating parents. The performance of the method is demonstrated using 20000 compounds with biological data from the NCI1 database.

Keywords

n/a

One-Wedge Convention of Stereochemical Representation of Quadrivalent Centers

Organic Chemistry Resources Worldwide: An Intuitive WWW Resource Guide for Synthetic Organic Chemists