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| 09-2006 Publication in Molecular Diversity Publication Presentation at EuroQSAR 2006 Poster PDF 03-2006 ScreeningAssistant b0.21 available 12-2005 ScreeningAssistant b0.11 available 07-2005 ScreeningAssistant b0.1 available 05-2005 Software presentation at GGMM (île des Embiez) Poster PDF (French) 04-2005 Electronic communication at ECCC10 Communication 03-2005 Presentation at PharmaSolution Expo (London) Poster PDF 09-2004 Presentation of the project at euroQSAR 2004 (Turkey) Poster PDF |
What
is ScreeningAssistant ? ScreeningAssistant is a software developed at the laboratory of chemoinformatics (Group Leader: Pr. Luc Morin-Allory), ICOA UMR CNRS 6005. It is designed to manage chemical databases. Furthermore the software allows to select a set of compounds for screening tests (High Throughput Screening or Virtual Screening). SDFiles of chemical compound providers can be inserted in a database. Drug-like properties are computed at the insertion of the molecules. Compounds predicted as non-Drug-like are highlighted. An unique code (IUPAC Chemical Identifier) is also computed for each molecule. With this codes doubloons are removed from the database. An ouput SDFile can be created with molecules which fit the chosen criterias (Lead-like, Drug-like, MW, logP, numbers of H acceptors, number of rotatable bonds...). Selection of molecules by diversity will be possible. Diversity is very important in the design of screening compound set. In HTS it allows to buy the most representative products of available chemicals. We are also working in ADME models (Caco-2, solubility and Blood-Brain Barrier permeation). Thes models are designed with MOE descriptors. But we hope we can compute this descriptors with free code, and implement them in ScreeningAssistant. Aim
Features
This project was financed by the Ministère de l'Education Nationale, de l'Enseignement Supérieur et de la Recherche français. If you use "screening assistant" in the preparation of a paper
please cite it in the following form:
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