About MolDesc

Used softwares

Django Docker Anaconda RDKit
DataTables Pandas Bootstrap & Glyphicons W3 schools
ChemAxon UniChem


Comparative Assessment of Protein Kinase Inhibitors in Public Databases and in PKIDB, C. Bournez, F. Carles, G. Peyrat, S. Aci-Sèche, S. Bourg, C. Meyer and P. Bonnet, Molecules 25(14), 326 (2020): PKIDB

PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials, F. Carles, S. Bourg, C. Meyer and P. Bonnet, Molecules 23(4), 908 (2018): PKIDB

JSME: a free molecule editor in JavaScript, B. Bienfait and P. Ertl, Journal of Cheminformatics 5:24 (2013): JSME

Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties, Travis T. Wager, Xinjun Hou, Patrick R. Verhoest, and Anabella Villalobos,ACS Chem. Neurosci., 1, 6, 435–449 (2010)

Log D: Lipophilicity for ionisable compounds, Melanie Kah, Colin D. Brown, Chemosphere, 72, 10, 1401-1408 (2008)

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings, Christopher A Lipinski, Franco Lombardo, Beryl W Dominy and Paul J Feeney, Advanced Drug Delivery Reviews, 46, 1-3, 3-26 (2001)

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties, Peter Ertl, Bernhard Rohde and Paul Selzer, J. Med. Chem., 43, 20, 3714–3717 (2000)

Prediction of Physicochemical Parameters by Atomic Contributions, Scott A. Wildman and Gordon M. Crippen, J. Chem. Inf. Comput. Sci., 39, 5, 868–873 (1999)

Website developers

Gautier Peyrat (PhD Student) Juliette Douare (Internship) Nina Hong (Internship)