ABacAPP: Anti-BACterial Agent Potency Predictor
Summary
ABacAPP is a machine learning-based web application capable of predicting the antibacterial potency of any compound against β-lactamases (including β-lactamase, AmpC, Bla2, KPC-2, TEM-1, BRO-1, Class C, Class D, Type II, L1, NDM-1, SHV-1, SHV-5, OXA-1, and Metallo β-lactamase 1 and 2), DNA Gyrases (including DNA Gyrase, GyraseA, and GyraseB), Bacterial Dihydrofolate Reductases, and Penicillin-Binding Proteins (including 1B, 2, 2B, 2X, MecA, and D-alanyl-D-alanine carboxypeptidase).
Usage
CLICK HERE to open the application in the browser (It might take 5+ minutes to load if it's idle/hasn't been used for a long time).
Click on "Run ABacAPP" and enter the SMILE for the compound of your interest in the relevant field.
The predicted IC50 values for the 4 targets will be printed out within a few seconds.
Acknowledgment
ABacAPP is developed and maintained by Naeem A. from YNLab at the Department of Molecular Biology and Genetics, Mugla Sitki Kocman University, Mugla, Turkey. The development of ABacAPP was funded by the Scientific and Technological Research Institution of Turkey (TUBITAK) under the project number 122E082 and supervised by Prof. Dr. Omur Baysal from the Molecular Microbiology Laboratory at the Department of Molecular Biology and Genetics, Faculty of Science, Mugla Sitki Kocman University, Mugla, Turkey. The numerical calculations that led to the development of ABacAPP were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). The authors/developers are grateful to TUBITAK and TRUBA for their funding and resources.
ABacAPP is licensed under the MIT License Copyright (c) 2022 Naeem A., Email to merzanaeem007 [at] gmail.com to report any bugs or recommend further features/improvements.