Molecular modeling libraries

MMTK (Molecular Modeling ToolKit) Open Source Program library for mo-... 

Library of Congress Cataloging in Publication Data. Main entry under title Structure of liquids. (Topics in current chemistry 60) Bibliographic p. Includes index. CONTENTS Schuster, P., Jakubetz, W., and Marius, W. Molecular models for the solvation of small ions and polar molecules. — Rice, S. A. Conjectures on the structure of amorphous... 

Bohm, H.-J. and Stahl, M. Stmcture-based library design molecular modeling merges with combinatorial chemistry. Curr. Opin. Chem. Biol. 2000, 4, 283-286. 

An example of a leading chemical CRO is Albany Molecular (AMRI). It had chemistry revenues 184 million in 2005. AMRI does organic synthesis and chemistry development, supported by computational chemistry for molecular modeling, with computer-assisted drug design. Furthermore, it offers different types of libraries custom, semiexclusive, focused, and natural products. Finally, AMRI conducts its own proprietary R D aimed at licensing preclinical and clinical compounds. 

A number of library design tools have been developed by Merck s molecular modeling group to facilitate the design of compound libraries for various purposes, such as small compound libraries in support of specific medicinal chemistry projects or large compound... 

The conformational preferences of HIT-1 were estimated by means of molecular modeling calculations. Using the MOLOC force field,211 a library with more than 700 conformations of the protected HIT-1 derivative Ac-(HIT-l)-NHMe was generated. The ideal a-helical conformation was found to be at least 2.1 kcal/mol more stable than any other conformation (Figure 37). 

The most common tool for discovering hits is library screening. The library may consist of traditional compounds with potentially high activity molecules, smaller fragments of less activity, or even virtual molecules tested through molecular modeling simulations. 

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