Cloudy with a touch of Cheminformatics

Sep 26, 2012 - Presentation
Remote hosting (a.k.a. cloud computing) has become a popular topic in recent years with many vendors providing such cloud based services. The cloud enables the use of massive, on demand …

JChem AnalogMaker: A software for generating targeted novel synthetically feasible lead molecules

Apr 1, 2004 - 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…

Mining promiscuous chemotypes in PubChem

Sep 28, 2011 - 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…

Smashing Molecules ‐ How Molecular Fragments Allow us to Explore Large Chemical Spaces

Sep 28, 2011 - 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…

A screening study of ChirBase molecular database to explore the expanded chiral pool derived from the application of chiral chromatography

Sep 7, 2008 - Publication
” 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…

KNOWTOX, a Franco-Hungarian collaborative project relative to toxicity

Jun 13, 2007 - 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…

Assessment of GPCR ligands Diversity Using Molecular Properties-Based Functional Radars and Fragment Analysis

May 8, 2008 - 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. …

Exploring the chemical space of aromatase inhibitors

Jul 16, 2013 - Publication
Aromatase, a rate-limiting enzyme catalyzing the conversion of androgen to estrogen, is overexpressed in human breast cancer tissue. Aromatase inhibitors (AIs) have been used for the trea…
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