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PaDEL‐DDPredictor: Open‐source software for PD‐PK‐T prediction
Author(s) -
He Yuye,
Liew Chin Yee,
Sharma Nitin,
Woo Sze Kwang,
Chau Yi Ting,
Yap Chun Wei
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23173
Subject(s) - in silico , computer science , software , open source software , open source , interface (matter) , graphical user interface , operating system , software engineering , chemistry , biochemistry , bubble , maximum bubble pressure method , gene
ADMET (absorption, distribution, metabolism, excretion, and toxicity)-related failure of drug candidates is a major issue for the pharmaceutical industry today. Prediction of PD-PK-T properties using in silico tools has become very important in pharmaceutical research to reduce cost and enhance efficiency. PaDEL-DDPredictor is an in silico tool for rapid prediction of PD-PK-T properties of compounds from their chemical structures. It is free and open-source software that, has both graphical user interface and command line interface, can work on all major platforms (Windows, Linux, and MacOS) and supports more than 90 different molecular file formats. The software can be downloaded from http://padel.nus.edu.sg/software/padelddpredictor.