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Index

Computational Methods for Ligand Design and
Combinatorial Chemistry

A. Peter Johnson and Zsolt Zsoldos
Slides from presentation at the symposium of the Society for Medicines Research on
"New Technologies in Drug Discovery"
21 March 1996

Title page

Modules of SPROUT

Example screen of CANGAROO

Hydrogen bonding sites

Complex H-bond sites

Example screen of HIPPO

Elefant: Docking of starting fragments

Example screen of Elefant

Template Library of SPROUT

Growing structures by template joining

Main algorithm of SPIDER

Example partial skeleton during BFS

Example partial skeleton during DFS

Connection of partial strucutres

Set of solutions

Example screen of ALLIGATOR:clustered solutions

Example screen of ALLIGATOR:sorted solution according to score

Scoring by CEASA

De-novo ligand design with combinatorial chemistry

SPROUT and combinatorial chemistry

Conclusions

Acknowledgements




Copyright © 2010 SimBioSys Inc., All rights reserved.