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…

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…

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…

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…

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…

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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