Naslov
PyDescriptor : A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors

Autori
Masand, Vijay H. ; Rastija, Vesna

Izvornik
Chemometrics and intelligent laboratory systems (0169-7439) 169 (2017); 12-18

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Molecular descriptors ; PyMOL ; PyDescriptor ; QSAR ; Interpretation

Sažetak
The field of Quantitative Structure-Activity Relationship (QSAR) relies heavily on molecular descriptors. Among various guidelines suggested by Organisation for Economic Co-operation and Development (OECD), a very important guideline demands the mechanistic interpretation of a QSAR model. For this, a very attractive idea is to build a QSAR model using easily understandable molecular descriptors. To address this important issue, in the present work, we present an innovative chem-informatics tool, PyDescriptor. It can calculate a diverse pool of 11, 145 molecular descriptors comprising easily understandable 1D- to 3D- descriptors encoding pharmacophoric patterns, atomic fragments and a variety of fingerprints. It is a new Python based plugin implemented within the commonly used visualization software PyMOL. PyDescriptor has several advantages like easy to install, open source, works on all major platforms (Windows, Linux, MacOS), easy to use through graphical user interface (GUI) and command-line, and output is saved in comma separated values (CSV) file format for further QSAR procedure. The plugin is freely available for academia.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija, Farmacija

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