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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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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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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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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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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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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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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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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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Decoding the EGFR mutation-induced drug resistance in lung cancer treatment by local surface geometric properties

Computers in biology and medicine, 2015-08, Vol.63, p.293-300

2015

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The relationship between periodic dinucleotides and the nucleosomal DNA deformation revealed by normal mode analysis

Physical biology, 2011-12, Vol.8 (6), p.066004-066004

2011

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Processing of Electronic Medical Records for Health Services Research in an Academic Medical Center: Methods and Validation

JMIR medical informatics, 2018-12, Vol.6 (4), p.e10933

2018

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A novel information fusion method using improved entropy measure in multi-source incomplete interval-valued datasets

International journal of approximate reasoning, 2024-01, Vol.164, p.109081, Article 109081

2024

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Transcriptional Protein-Protein Cooperativity in POU/HMG/DNA Complexes Revealed by Normal Mode Analysis

Computational and mathematical methods in medicine, 2013-01, Vol.2013, p.854710-10

2013

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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

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

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

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

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

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

Non-Naive Bayesian Classifiers for Classification Problems With Continuous Attributes

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

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

Decoding the EGFR mutation-induced drug resistance in lung cancer treatment by local surface geometric properties

The relationship between periodic dinucleotides and the nucleosomal DNA deformation revealed by normal mode analysis

Processing of Electronic Medical Records for Health Services Research in an Academic Medical Center: Methods and Validation

A novel information fusion method using improved entropy measure in multi-source incomplete interval-valued datasets

Transcriptional Protein-Protein Cooperativity in POU/HMG/DNA Complexes Revealed by Normal Mode Analysis

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