P. C. Rathi

发表

Industry-Scale Orchestrated Federated Learning for Drug Discovery

Lewis H. Mervin, Adam Arany, Y. Moreau, 2022, ArXiv.

Industry-Scale Orchestrated Federated Learning for Drug Discovery

Lewis H. Mervin, Y. Moreau, A. Schuffenhauer, 2022, AAAI.

Intramolecular dihydrogen bond: A new perspective in Lewis acid catalyzed nucleophilic epoxide ring opening reaction

Vaibhav A. Dixit, P. Bharatam, P. C. Rathi, 2010 .

Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function

Holger Gohlke, Sebastian Radestock, Christopher Pfleger, 2013, J. Chem. Inf. Model..

CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function

Holger Gohlke, Christopher Pfleger, Dennis M. Krüger, 2013, Nucleic Acids Res..

Structural Rigidity and Protein Thermostability in Variants of Lipase A from Bacillus subtilis

Holger Gohlke, Karl-Erich Jaeger, Prakash Chandra Rathi, 2015, PloS one.

Design and synthesis of novel Y-shaped barbituric acid derivatives as PPARγ activators.

Vaibhav A. Dixit, K. Kristiansen, H. Gohlke, 2016, European journal of medicinal chemistry.

Application of Rigidity Theory to the Thermostabilization of Lipase A from Bacillus subtilis

Holger Gohlke, Karl-Erich Jaeger, Prakash Chandra Rathi, 2016, PLoS Comput. Biol..

Quality Matters: Extension of Clusters of Residues with Good Hydrophobic Contacts Stabilize (Hyper)Thermophilic Proteins

Holger Gohlke, Prakash Chandra Rathi, Hans Wolfgang Höffken, 2014, J. Chem. Inf. Model..

Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network.

M. Verdonk, R. Ludlow, P. C. Rathi, 2019, Journal of medicinal chemistry.

Statics of Biomacromolecules

Holger Gohlke, Simone Fulle, Christopher Pfleger, 2011 .

Thermostabilizing mutations preferentially occur at structural weak spots with a high mutation ratio.

Holger Gohlke, Sebastian Radestock, H. Gohlke, 2012, Journal of biotechnology.

VisualCNA: a GUI for interactive constraint network analysis and protein engineering for improving thermostability

Holger Gohlke, Daniel Mulnaes, Prakash Chandra Rathi, 2015, Bioinform..

Predicting "Hot" and "Warm" Spots for Fragment Binding.

Christopher W Murray, Richard J. Hall, Marcel L Verdonk, 2017, Journal of medicinal chemistry.

Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function

Doris L. Klein, H. Gohlke, Christopher Pfleger, 2013, J. Chem. Inf. Model..

Design and synthesis of novel Y-shaped barbituric acid derivatives as PPARγ activators.

Vaibhav A. Dixit, K. Kristiansen, H. Gohlke, 2016, European journal of medicinal chemistry.