Research graph
References from Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven Approaches. Local targets link to admitted publications; unresolved targets remain external evidence.
Molecular Pathways: Resistance to Kinase Inhibitors and Implications for Therapeutic Strategies
10.1158/1078-0432.ccr-13-1610 · 2014 · External reference
Drug Resistance in Cancer: An Overview
10.3390/cancers6031769 · 2014 · External reference
Mutational Landscape of Metastatic Cancer Revealed from Prospective Clinical Sequencing of 10,000 Patients
10.1038/nm.4333 · 2017 · External reference
Robust Prediction of Resistance to Trimethoprim in Staphylococcus Aureus
10.1016/j.chembiol.2017.12.009 · 2018 · External reference
Comprehensive Mutational Scanning of a Kinase in Vivo Reveals Substrate-Dependent Fitness Landscapes
10.1093/nar/gku511 · 2014 · External reference
Properties of FDA-Approved Small Molecule Protein Kinase Inhibitors
10.1016/j.phrs.2019.03.006 · 2019 · External reference
Kinase-Targeted Cancer Therapies: Progress, Challenges and Future Directions
10.1186/s12943-018-0804-2 · 2018 · External reference
Role of Tyrosine Kinase Inhibitors in Cancer Therapy
10.1124/jpet.105.084145 · 2005 · External reference
Advances in Studies of Tyrosine Kinase Inhibitors and Their Acquired Resistance
10.1186/s12943-018-0801-5 · 2018 · External reference
Acquired Resistance to TKIs in Solid Tumours: Learning from Lung Cancer
10.1038/nrclinonc.2014.104 · 2014 · External reference
Mechanisms of Resistance to ABL Kinase Inhibition in Chronic Myeloid Leukemia and the Development of Next Generation ABL Kinase Inhibitors
10.1016/j.hoc.2017.04.007 · 2017 · External reference
Predicting Resistance of Clinical Abl Mutations to Targeted Kinase Inhibitors Using Alchemical Free-Energy Calculations
10.1038/s42003-018-0075-x · 2018 · External reference
10.1016/j.softx.2015.06.001 · 2015 · Admitted local publication
Pmx: Automated Protein Structure and Topology Generation for Alchemical Perturbations
10.1002/jcc.23804 · 2015 · External reference
Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan
10.1002/anie.201510054 · 2016 · External reference
Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation
10.1021/acscentsci.8b00717 · 2018 · External reference
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
10.1021/acs.jctc.7b00125 · 2017 · External reference
Flex DdG: Rosetta Ensemble-Based Estimation of Changes in Protein-Protein Binding Affinity upon Mutation
10.1021/acs.jpcb.7b11367 · 2018 · External reference
Extremely Randomized Trees
10.1007/s10994-006-6226-1 · 2006 · External reference
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
10.1021/acs.jctc.5b00864 · 2016 · External reference
The Precision-Recall Plot Is More Informative than the ROC Plot When Evaluating Binary Classifiers on Imbalanced Datasets
10.1371/journal.pone.0118432 · 2015 · External reference
Equilibrium Free-Energy Differences from Nonequilibrium Measurements: A Master-Equation Approach
10.1103/physreve.56.5018 · 1997 · External reference
Entropy Production Fluctuation Theorem and the Nonequilibrium Work Relation for Free Energy Differences
10.1103/physreve.60.2721 · 1999 · External reference
Comparison of Multiple Amber Force Fields and Development of Improved Protein Backbone Parameters
10.1002/prot.21123 · 2006 · External reference
Optimized Molecular Dynamics Force Fields Applied to the Helix-Coil Transition of Polypeptides
10.1021/jp901540t · 2009 · External reference
Improved Side-Chain Torsion Potentials for the Amber Ff99SB Protein Force Field
10.1002/prot.22711 · 2010 · External reference
Development and Testing of a General Amber Force Field
10.1002/jcc.20035 · 2004 · External reference
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
10.1021/jp973084f · 1998 · External reference
Extending the Treatment of Backbone Energetics in Protein Force Fields: Limitations of Gas-Phase Quantum Mechanics in Reproducing Protein Conformational Distributions in Molecular Dynamics Simulation
10.1002/jcc.20065 · 2004 · External reference
How Robust Are Protein Folding Simulations with Respect to Force Field Parameterization?
10.1016/j.bpj.2011.03.051 · 2011 · External reference
CHARMM General Force Field: A Force Field for Drug-like Molecules Compatible with the CHARMM All-Atom Additive Biological Force Fields
10.1002/jcc.21367 · 2009 · External reference
PLIP: Fully Automated Protein-Ligand Interaction Profiler
10.1093/nar/gkv315 · 2015 · External reference
AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading
10.1002/jcc.21334 · 2009 · External reference
Improving Scoring-Docking-Screening Powers of Protein-Ligand Scoring Functions Using Random Forest
10.1002/jcc.24667 · 2017 · External reference
Platinum: A Database of Experimentally Measured Effects of Mutations on Structurally Defined Protein-Ligand Complexes
10.1093/nar/gku966 · 2015 · External reference
MCSM-Lig: Quantifying the Effects of Mutations on Protein-Small Molecule Affinity in Genetic Disease and Emergence of Drug Resistance
10.1038/srep29575 · 2016 · External reference
One Size Does Not Fit All: The Limits of Structure-Based Models in Drug Discovery
10.1021/ct4004228 · 2013 · External reference
Prediction of Pyrazinamide Resistance in Mycobacterium Tuberculosis Using Structure-Based Machine Learning Approaches
10.2139/ssrn.3391941 · 2019 · External reference
Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
10.1021/acs.jcim.7b00564 · 2017 · External reference
