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HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM/GBSA

Nucleic acids research, 2019-07, Vol.47 (W1), p.W322

2019

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PROTAC-DB 2.0: an updated database of PROTACs

Nucleic acids research, 2023-01, Vol.51 (D1), p.D1367

2023

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Comprehensive Evaluation of Fourteen Docking Programs on Protein-Peptide Complexes

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3959-3969

2020

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ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions

Journal of cheminformatics, 2021-02, Vol.13 (1), p.6-9, Article 6

2021

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ReMODE: a deep learning-based web server for target-specific drug design

Journal of cheminformatics, 2022-12, Vol.14 (1), p.84-84, Article 84

2022

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Integrative Modeling of PROTAC-Mediated Ternary Complexes

Journal of medicinal chemistry, 2021-11, Vol.64 (21), p.16271-16281

2021

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Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein-peptide complexes

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (19), p.1135-1145

2019

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Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein Interactions

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (35), p.18958-18969

2019

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Deep learning approaches for de novo drug design: An overview

Current opinion in structural biology, 2022-02, Vol.72, p.135-144

2022

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CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors

Nucleic acids research, 2021-01, Vol.49 (D1), p.D1122

2021

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Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities

Journal of chemical information and modeling, 2020-11, Vol.60 (11), p.5353-5365

2020

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RediscMol: Benchmarking Molecular Generation Models in Biological Properties

Journal of medicinal chemistry, 2024-01, Vol.67 (2), p.1533-1543

2024

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RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design

Journal of medicinal chemistry, 2022-07, Vol.65 (13), p.9478-9492

2022

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VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2844-2856

2021

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Structural view on the role of the TRD loop in regulating DNMT3A activity: a molecular dynamics study

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (26), p.15791-1581

2022

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Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?

Briefings in bioinformatics, 2021-09, Vol.22 (5)

2021

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Rational design of supramolecular self-assembly sensor for living cell imaging of HDAC1 and its application in high-throughput screening

Biosensors & bioelectronics, 2023-12, Vol.242, p.115716-115716, Article 115716

2023

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Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space

Journal of chemical information and modeling, 2024-02, Vol.64 (4), p.1213-1228

2024

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Learning on topological surface and geometric structure for 3D molecular generation

Nature Computational Science, 2023-10, Vol.3 (10), p.849

2023

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Identification of an Activating Mutation in the Extracellular Domain of HER2 Conferring Resistance to Pertuzumab

OncoTargets and therapy, 2019-12, Vol.12, p.11597-11608

2019

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Preparation of underwater superoleophobic membranes via TiO2 electrostatic self-assembly for separation of stratified oil/water mixtures and emulsions

Journal of membrane science, 2020-05, Vol.602, p.117976, Article 117976

2020

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Influence of TiO2 nanostructure size and surface modification on surface wettability and bacterial adhesion

Colloid and interface science communications, 2020-01, Vol.34, p.100220, Article 100220

2020

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The influence of social capital on entrepreneurial decision-making

2012 International Symposium on Management of Technology (ISMOT), 2012, p.136-140

2012

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HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM/GBSA

PROTAC-DB 2.0: an updated database of PROTACs

Comprehensive Evaluation of Fourteen Docking Programs on Protein-Peptide Complexes

ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions

ReMODE: a deep learning-based web server for target-specific drug design

Integrative Modeling of PROTAC-Mediated Ternary Complexes

Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein-peptide complexes

Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein Interactions

Deep learning approaches for de novo drug design: An overview

CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors

Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities

RediscMol: Benchmarking Molecular Generation Models in Biological Properties

RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations

Structural view on the role of the TRD loop in regulating DNMT3A activity: a molecular dynamics study

Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?

Rational design of supramolecular self-assembly sensor for living cell imaging of HDAC1 and its application in high-throughput screening

Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space

Learning on topological surface and geometric structure for 3D molecular generation

Identification of an Activating Mutation in the Extracellular Domain of HER2 Conferring Resistance to Pertuzumab

Preparation of underwater superoleophobic membranes via TiO2 electrostatic self-assembly for separation of stratified oil/water mixtures and emulsions

Influence of TiO2 nanostructure size and surface modification on surface wettability and bacterial adhesion

The influence of social capital on entrepreneurial decision-making

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