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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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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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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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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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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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Crystal Structure Prediction of a New BEDTTTF Charge Transfer Salt

Wuli huaxue xuebao, 2002, Vol.18 (4), p.289-91

2002

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Substituents Effect on the Optical Properties of Benzonitrile and Oligobenzonitriles

中国化学快报（英文版）, 2000-08, Vol.11 (8), p.693-696

2000

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Predication of Brain-blood Partitioning Using Back Propagation Network

Wuli huaxue xuebao, 2002, Vol.18 (5), p.385-388

2002

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Application of Genetic Algorithm to the QSAR Research of Pyrrolobenzothiazepinones and Pyrrolobenzoxazepinones-Novel and Specific Non-Nucleoside HIV-1 Reverse Transcription Inhibitors

中国化学快报：英文版, 1998-07 (7), p.651-654

1998

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Theoretic Studies of Dynamics Stability to Three Kinds of Metallothioneins

Wuli huaxue xuebao, 2000-03, Vol.16 (3), p.221-225

2000

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Theoretic Studies on the Mechanism of Cations in Metallothioneins Polymerization

Wuli huaxue xuebao, 2000-04, Vol.16 (4), p.356-361

2000

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Adsorptive of Water Molecule in Model Zeolite

Wuli huaxue xuebao, 2000-06, Vol.16 (6), p.487-490

2000

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The QSAR Research of Pyrrolobenzothiazepinones and Pyrrolobenzo- xazepinones-Novel and Specific Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors

中国化学快报：英文版, 1997-10 (10), p.889-892

1997

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Substituent Effect on the Geometrical Structures and Electronic Properties of Benzonitrile Oligobenzonitriles

Wuli huaxue xuebao, 2000, Vol.16 (10), p.886-891

2000

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Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCVNS3 Serine Protease Inhibitors

Wuli huaxue xuebao, 2000-03, Vol.16 (3), p.196-201

2000

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The Study of Non-framework Cation Position in Zeolite Model

Wuli huaxue xuebao, 1998, Vol.14 (9), p.817-820

1998

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Current advances in ligand‐based target prediction

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

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

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

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

Crystal Structure Prediction of a New BEDTTTF Charge Transfer Salt

Substituents Effect on the Optical Properties of Benzonitrile and Oligobenzonitriles

Predication of Brain-blood Partitioning Using Back Propagation Network

Application of Genetic Algorithm to the QSAR Research of Pyrrolobenzothiazepinones and Pyrrolobenzoxazepinones-Novel and Specific Non-Nucleoside HIV-1 Reverse Transcription Inhibitors

Theoretic Studies of Dynamics Stability to Three Kinds of Metallothioneins

Theoretic Studies on the Mechanism of Cations in Metallothioneins Polymerization

Adsorptive of Water Molecule in Model Zeolite

The QSAR Research of Pyrrolobenzothiazepinones and Pyrrolobenzo- xazepinones-Novel and Specific Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors

Substituent Effect on the Geometrical Structures and Electronic Properties of Benzonitrile Oligobenzonitriles

Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCVNS3 Serine Protease Inhibitors

The Study of Non-framework Cation Position in Zeolite Model

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