PaDEL‐DDPredictor: Open‐source software for PD‐PK‐T prediction |
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| Authors: | Yuye He Chin Yee Liew Nitin Sharma Sze Kwang Woo Yi Ting Chau Chun Wei Yap |
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| Institution: | 1. Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, Singapore;2. Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Block S4, 18 Science Drive 4, Singapore 117543, SingaporeFax: 065‐67791554 |
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| 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. |
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| Keywords: | absorption distribution metabolism excretion and toxicity PKPD quantitative structure– activity relationship open‐source prediction |
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