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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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Improving structure-based virtual screening performance via learning from scoring function components

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

2021

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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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Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?

Briefings in bioinformatics, 2023-03, Vol.24 (2)

2023

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ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images

Briefings in bioinformatics, 2022-03, Vol.23 (2)

2022

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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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Exploring the RNA‐bound and RNA‐free human Argonaute‐2 by molecular dynamics simulation method

Chemical biology & drug design, 2017-11, Vol.90 (5), p.753-763

2017

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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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ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds

Briefings in bioinformatics, 2021-07, Vol.22 (4)

2021

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BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study

Briefings in bioinformatics, 2021-01, Vol.22 (1), p.474-484

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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Pushing the Boundaries of Molecular Property Prediction for Drug Discovery with Multitask Learning BERT Enhanced by SMILES Enumeration

Research (Washington), 2022, Vol.2022

2022

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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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MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction

Briefings in bioinformatics, 2021-11, Vol.22 (6)

2021

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Frequent hitters: nuisance artifacts in high-throughput screening

Drug discovery today, 2020-04, Vol.25 (4), p.657-667

2020

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Peptide-Tethered Hydrogel Scaffold Promotes Recovery from Spinal Cord Transection via Synergism with Mesenchymal Stem Cells

ACS applied materials & interfaces, 2017-02, Vol.9 (4), p.3330-3342

2017

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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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Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules

Briefings in bioinformatics, 2021-11, Vol.22 (6)

2021

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Application of Negative Design To Design a More Desirable Virtual Screening Library

Journal of medicinal chemistry, 2020-05, Vol.63 (9), p.4411-4429

2020

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Benchmarking the mechanisms of frequent hitters: limitation of PAINS alerts

Drug discovery today, 2021-06, Vol.26 (6), p.1353-1358

2021

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Scopy: an integrated negative design python library for desirable HTS/VS database design

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

2021

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Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds

Journal of medicinal chemistry, 2021-06, Vol.64 (11), p.7544-7554

2021

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

Improving structure-based virtual screening performance via learning from scoring function components

Current advances in ligand‐based target prediction

Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?

ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images

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

Exploring the RNA‐bound and RNA‐free human Argonaute‐2 by molecular dynamics simulation method

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

ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds

BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study

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

Pushing the Boundaries of Molecular Property Prediction for Drug Discovery with Multitask Learning BERT Enhanced by SMILES Enumeration

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

MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction

Frequent hitters: nuisance artifacts in high-throughput screening

Peptide-Tethered Hydrogel Scaffold Promotes Recovery from Spinal Cord Transection via Synergism with Mesenchymal Stem Cells

Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches

Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules

Application of Negative Design To Design a More Desirable Virtual Screening Library

Benchmarking the mechanisms of frequent hitters: limitation of PAINS alerts

Scopy: an integrated negative design python library for desirable HTS/VS database design

Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds

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

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