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Computationally predicting binding affinity in protein–ligand complexes: free energy-based simulations and machine learning-based scoring functions

Briefings in bioinformatics, 2021-05, Vol.22 (3)

2021

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Structure-based, deep-learning models for protein-ligand binding affinity prediction

Journal of cheminformatics, 2024-01, Vol.16 (1), p.2-2, Article 2

2024

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Predicting the impacts of mutations on protein-ligand binding affinity based on molecular dynamics simulations and machine learning methods

Computational and structural biotechnology journal, 2020-01, Vol.18, p.439-454

2020

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Protein-ligand binding affinity prediction based on profiles of intermolecular contacts

Computational and structural biotechnology journal, 2022-01, Vol.20, p.1088-1096

2022

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Deciphering mechanisms of acquired T790M mutation after EGFR inhibitors for NSCLC by computational simulations

Scientific reports, 2017-07, Vol.7 (1), p.6595-13, Article 6595

2017

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Personalized prediction of EGFR mutation-induced drug resistance in lung cancer

Scientific reports, 2013-10, Vol.3 (1), p.2855-2855, Article 2855

2013

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Characterization of high healthcare utilizer groups using administrative data from an electronic medical record database

BMC health services research, 2019-07, Vol.19 (1), p.452-452, Article 452

2019

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Structure-based protein–ligand interaction fingerprints for binding affinity prediction

Computational and structural biotechnology journal, 2021-01, Vol.19, p.6291-6300

2021

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Identifying Multi-Dimensional Co-Clusters in Tensors Based on Hyperplane Detection in Singular Vector Spaces

PloS one, 2016-09, Vol.11 (9), p.e0162293-e0162293

2016

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Genotype-determined EGFR-RTK heterodimerization and its effects on drug resistance in lung Cancer treatment revealed by molecular dynamics simulations

BMC molecular and cell biology, 2021-06, Vol.22 (1), p.34-13, Article 34

2021

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Contribution of EGFR and ErbB-3 Heterodimerization to the EGFR Mutation-Induced Gefitinib- and Erlotinib-Resistance in Non-Small-Cell Lung Carcinoma Treatments

PloS one, 2015-05, Vol.10 (5), p.e0128360-e0128360

2015

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Proteo-chemometrics interaction fingerprints of protein–ligand complexes predict binding affinity

Bioinformatics (Oxford, England), 2021-09, Vol.37 (17), p.2570-2579

2021

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Drivers of hospital expenditure and length of stay in an academic medical centre: a retrospective cross-sectional study

BMC health services research, 2019-07, Vol.19 (1), p.442-442, Article 442

2019

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Co-Clustering Analysis of Protein Secondary Structures

Current bioinformatics, 2017-06, Vol.12 (3), p.213-224

2017

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Fast prediction of protein–protein interaction sites based on Extreme Learning Machines

Neurocomputing (Amsterdam), 2014-03, Vol.128, p.258-266

2014

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Non-Naive Bayesian Classifiers for Classification Problems With Continuous Attributes

IEEE transactions on cybernetics, 2014-01, Vol.44 (1), p.21-39

2014

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A Survey on Structural Analysis of Nucleosome Core Particles

Current bioinformatics, 2013-02, Vol.8 (1), p.112-132

2013

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A Computational Study of Three Frequent Mutations of EGFR and their Effects on Protein Dimer Formation and Non-Small Cell Lung Cancer Drug Resistance

Current bioinformatics, 2016-07, Vol.11 (3), p.382-391

2016

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EGFR Mutant Structural Database: computationally predicted 3D structures and the corresponding binding free energies with gefitinib and erlotinib

BMC bioinformatics, 2015-03, Vol.16 (1), p.85-85, Article 85

2015

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An Eigen-Binding Site Based Method for the Analysis of Anti-EGFR Drug Resistance in Lung Cancer Treatment

IEEE/ACM transactions on computational biology and bioinformatics, 2017-09, Vol.14 (5), p.1187-1194

2017

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AN ANALYSIS OF ELM APPROXIMATE ERROR BASED ON RANDOM WEIGHT MATRIX

International journal of uncertainty, fuzziness, and knowledge-based systems, 2013-12, Vol.21 (supp02), p.1-12

2013

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Joint Learning of Multiple Differential Networks With Latent Variables

IEEE transactions on cybernetics, 2019-09, Vol.49 (9), p.3494-3506

2019

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Stochastic Sensitivity Tree Boosting for Imbalanced Prediction Problems of Protein-Ligand Interaction Sites

IEEE transactions on emerging topics in computational intelligence, 2021-06, Vol.5 (3), p.373-383

2021

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Selectivity profile of afatinib for EGFR-mutated non-small-cell lung cancer

Molecular bioSystems, 2016-01, Vol.12 (5), p.1552-1563

2016

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Incorporating user experience into critiquing-based recommender systems: a collaborative approach based on compound critiquing

International journal of machine learning and cybernetics, 2018-05, Vol.9 (5), p.837-852

2018

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Computationally predicting binding affinity in protein–ligand complexes: free energy-based simulations and machine learning-based scoring functions

Structure-based, deep-learning models for protein-ligand binding affinity prediction

Predicting the impacts of mutations on protein-ligand binding affinity based on molecular dynamics simulations and machine learning methods

Protein-ligand binding affinity prediction based on profiles of intermolecular contacts

Deciphering mechanisms of acquired T790M mutation after EGFR inhibitors for NSCLC by computational simulations

Personalized prediction of EGFR mutation-induced drug resistance in lung cancer

Characterization of high healthcare utilizer groups using administrative data from an electronic medical record database

Structure-based protein–ligand interaction fingerprints for binding affinity prediction

Identifying Multi-Dimensional Co-Clusters in Tensors Based on Hyperplane Detection in Singular Vector Spaces

Genotype-determined EGFR-RTK heterodimerization and its effects on drug resistance in lung Cancer treatment revealed by molecular dynamics simulations

Contribution of EGFR and ErbB-3 Heterodimerization to the EGFR Mutation-Induced Gefitinib- and Erlotinib-Resistance in Non-Small-Cell Lung Carcinoma Treatments

Proteo-chemometrics interaction fingerprints of protein–ligand complexes predict binding affinity

Drivers of hospital expenditure and length of stay in an academic medical centre: a retrospective cross-sectional study

Co-Clustering Analysis of Protein Secondary Structures

Fast prediction of protein–protein interaction sites based on Extreme Learning Machines

Non-Naive Bayesian Classifiers for Classification Problems With Continuous Attributes

A Survey on Structural Analysis of Nucleosome Core Particles

A Computational Study of Three Frequent Mutations of EGFR and their Effects on Protein Dimer Formation and Non-Small Cell Lung Cancer Drug Resistance

EGFR Mutant Structural Database: computationally predicted 3D structures and the corresponding binding free energies with gefitinib and erlotinib

An Eigen-Binding Site Based Method for the Analysis of Anti-EGFR Drug Resistance in Lung Cancer Treatment

AN ANALYSIS OF ELM APPROXIMATE ERROR BASED ON RANDOM WEIGHT MATRIX

Joint Learning of Multiple Differential Networks With Latent Variables

Stochastic Sensitivity Tree Boosting for Imbalanced Prediction Problems of Protein-Ligand Interaction Sites

Selectivity profile of afatinib for EGFR-mutated non-small-cell lung cancer

Incorporating user experience into critiquing-based recommender systems: a collaborative approach based on compound critiquing

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