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Smashing Molecules ‐ How Molecular Fragments Allow us to Explore Large Chemical Spaces Presentation
Molecular fragments are ubiquitous in both experimental and computational chemistry. In many ways, fragments can be considered to be the n-grams of chemistry, allowing us to capture and e…
September 2011
Product group:
Discovery toolkit
A screening study of ChirBase molecular database to explore the expanded chiral pool derived from the application of chiral chromatography Publication
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28,000 chiral compounds separated by chiral chromatography have been selected in ChirBase database. The enantiomers of this library can be considered as potentially being isolable…
September 2008
JChem AnalogMaker: A software for generating targeted novel synthetically feasible lead molecules Poster
JChem AnalogMaker is a program for de novo design and lead optimization. It uses an evolutionary search algorithm to optimize fragment-built molecules against a user customizable goal fun…
April 2004
Assessment of GPCR ligands Diversity Using Molecular Properties-Based Functional Radars and Fragment Analysis Poster
By collecting chemical structures of ligands, associated targets with all reported in vitro and in vivo pharmacological responses from the literature, we have built a GPCR knowledgebase. …
May 2008
Mining promiscuous chemotypes in PubChem Presentation
Promiscuous compounds are associated with frequent hitters in HTS assays. We developed a method for rapid and automatic identification of chemotypes associated with frequent hitters based…
September 2011
Chemoinformatics: Theory, Practice and Products; Chapter 2.7 Publication
Product overview in the Chapter 2.7 of the Chemoinformatics: Theory, Practice and Products book, Page 87.
January 2007
KNOWTOX, a Franco-Hungarian collaborative project relative to toxicity Presentation
Drug-induced hepatotoxicity or liver damage/disease is a major concern during the drug development process. Toxicity knowledge exists but data is scattered in numerous sources and can not…
June 2007
Fragmenter Presentation
September 2005
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