An automated fitting procedure and software for dose-response curves with multiphasic features
Giovanni Y. Di Veroli, Chiara Fornari, Ian Goldlust et al. · Scientific Reports · 2015
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Computational Theory and Mathematics
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Super Natural II—a database of natural products
Priyanka Banerjee, Jevgeni Erehman, Björn-Oliver Gohlke et al. · Nucleic Acids Research · 2014
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Challenges, Applications, and Recent Advances of Protein-Ligand Docking in Structure-Based Drug Design
Sam Grinter, Xiaoqin Zou · Molecules · 2014 · Review
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Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
Stefan Bietz, Sascha Urbaczek, Benjamin Schulz et al. · Journal of Cheminformatics · 2014
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Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology
Kun-Yi Hsin, Samik Ghosh, Hiroaki Kitano · PLoS ONE · 2013
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Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
Noel M O’Boyle · Journal of Cheminformatics · 2012
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Comparison of Different Approaches to Define the Applicability Domain of QSAR Models
Faizan Sahigara, Kamel Mansouri, Davide Ballabio et al. · Molecules · 2012
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TumorHoPe: A Database of Tumor Homing Peptides
Pallavi Kapoor, Harinder Singh, Ankur Gautam et al. · PLoS ONE · 2012
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Molecular dynamics simulations and drug discovery
Jacob D Durrant, J Andrew McCammon · BMC Biology · 2011 · Review
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iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis
Kai-Cheng Hsu, Yen-Fu Chen, Shen-Rong Lin et al. · BMC Bioinformatics · 2011
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Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
Max W. Chang, Christian Ayeni, Sebastian Breuer et al. · PLoS ONE · 2010
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Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
Zsolt Bikadi, Eszter Hazai · Journal of Cheminformatics · 2009
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Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation
Olgun Guvench, Alexander D. MacKerell · PLoS Computational Biology · 2009
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