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Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring

Journal of chemical information and modeling, 2020-09, Vol.60 (9), p.4216-4230

2020

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Current advances in ligand‐based target prediction

Wiley interdisciplinary reviews. Computational molecular science, 2021-05, Vol.11 (3), p.e1504-n/a

2021

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Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes

Journal of cheminformatics, 2022-04, Vol.14 (1), p.23-23, Article 23

2022

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Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion

Journal of cheminformatics, 2021-11, Vol.13 (1), p.86-86, Article 86

2021

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Discovery of novel antagonists targeting the DNA binding domain of androgen receptor by integrated docking-based virtual screening and bioassays

Acta pharmacologica Sinica, 2022-01, Vol.43 (1), p.229-239

2022

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In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences

Journal of cheminformatics, 2023-04, Vol.15 (1), p.48-48, Article 48

2023

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Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella Sampling

Journal of chemical information and modeling, 2013-05, Vol.53 (5), p.1157-1167

2013

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Systematic Modeling of log D 7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis

Journal of chemical information and modeling, 2020-01, Vol.60 (1), p.63-76

2020

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Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches

Journal of chemical information and modeling, 2023-01, Vol.63 (1), p.111-125

2023

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Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3714-3726

2019

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Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays

Journal of chemical information and modeling, 2020-04, Vol.60 (4), p.2031-2043

2020

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A potent new-scaffold androgen receptor antagonist discovered on the basis of a MIEC-SVM model

Acta pharmacologica Sinica, 2024-05, Vol.45 (9), p.1978-1991

2024

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Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data

Journal of chemical information and modeling, 2023-04, Vol.63 (8), p.2345-2359

2023

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Novel Caspase-1 inhibitor CZL80 improves neurological function in mice after progressive ischemic stroke within a long therapeutic time-window

Acta pharmacologica Sinica, 2022-11, Vol.43 (11), p.2817-2827

2022

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Discovery of novel MIF inhibitors that attenuate microglial inflammatory activation by structures-based virtual screening and in vitro bioassays

Acta pharmacologica Sinica, 2022-06, Vol.43 (6), p.1508-1520

2022

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Discovery of a novel nonsteroidal selective glucocorticoid receptor modulator by virtual screening and bioassays

Acta pharmacologica Sinica, 2022-09, Vol.43 (9), p.2429-2438

2022

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Synthesis and biological evaluation of heterocyclic bis-aryl amides as novel Src homology 2 domain containing protein tyrosine phosphatase-2 (SHP2) inhibitors

Bioorganic & medicinal chemistry letters, 2020-06, Vol.30 (11), p.127170-127170, Article 127170

2020

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Computationally guided discovery of novel non-steroidal AR-GR dual antagonists demonstrating potency against antiandrogen resistance

Acta pharmacologica Sinica, 2023-07, Vol.44 (7), p.1500-1518

2023

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Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening

Acta pharmacologica Sinica, 2022-06, Vol.43 (6), p.1605-1615

2022

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Representation of molecular electrostatic potentials of biopolymer by self-organizing feature map

Chinese journal of chemistry, 2001-12, Vol.19 (12), p.1172-1178

2001

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Binding affinity of hydroxamate inhibitors of matrix metalloproteinase-2

Journal of molecular modeling, 2004-04, Vol.10 (2), p.112-120

2004

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Comparative Studies of 14 Binding Free Energies Scoring Functions

Wuli huaxue xuebao, 2005-05, Vol.21 (5), p.504-507

2005

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The Prediction of Caco-2 Permeation Based on Genetic Algorithm

Wuli huaxue xuebao, 2005-04, Vol.21 (4), p.372-377

2005

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Molecular Modeling of DPH-Cyclodextrins Nanotube-type Aggregate

Wuli huaxue xuebao, 2004, Vol.20 (1), p.5-8

2004

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The Grand Canonical Monte Carlo Simulations of Benzene and Propylene in ITQ-1 Zeolite

中国化学快报（英文版）, 2000-07, Vol.11 (7), p.623-626

2000

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Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring

Current advances in ligand‐based target prediction

Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes

Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion

Discovery of novel antagonists targeting the DNA binding domain of androgen receptor by integrated docking-based virtual screening and bioassays

In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences

Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella Sampling

Systematic Modeling of log D 7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis

Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches

Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery

Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays

A potent new-scaffold androgen receptor antagonist discovered on the basis of a MIEC-SVM model

Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data

Novel Caspase-1 inhibitor CZL80 improves neurological function in mice after progressive ischemic stroke within a long therapeutic time-window

Discovery of novel MIF inhibitors that attenuate microglial inflammatory activation by structures-based virtual screening and in vitro bioassays

Discovery of a novel nonsteroidal selective glucocorticoid receptor modulator by virtual screening and bioassays

Synthesis and biological evaluation of heterocyclic bis-aryl amides as novel Src homology 2 domain containing protein tyrosine phosphatase-2 (SHP2) inhibitors

Computationally guided discovery of novel non-steroidal AR-GR dual antagonists demonstrating potency against antiandrogen resistance

Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening

Representation of molecular electrostatic potentials of biopolymer by self-organizing feature map

Binding affinity of hydroxamate inhibitors of matrix metalloproteinase-2

Comparative Studies of 14 Binding Free Energies Scoring Functions

The Prediction of Caco-2 Permeation Based on Genetic Algorithm

Molecular Modeling of DPH-Cyclodextrins Nanotube-type Aggregate

The Grand Canonical Monte Carlo Simulations of Benzene and Propylene in ITQ-1 Zeolite

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