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PaDEL‐DDPredictor: Open‐source software for PD‐PK‐T prediction

2012; Wiley; Volume: 34; Issue: 7 Linguagem: Inglês

10.1002/jcc.23173

1096-987X

Yuye He, Chin Yee Liew, Nitin Sharma, Sze Kwang Woo, Yi Ting Chau, Chun Wei Yap,

Pharmacogenetics and Drug Metabolism

Abstract 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 . © 2012 Wiley Periodicals, Inc.