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Caffeine: Toward Uniformed Representation and Acceleration for Deep Convolutional Neural Networks

IEEE transactions on computer-aided design of integrated circuits and systems, 2019-11, Vol.38 (11), p.2072-2085

2019

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Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (32), p.22129-22139

2016

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Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)

Journal of medicinal chemistry, 2019-12, Vol.62 (24), p.10927-10954

2019

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Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (40), p.22035-22045

2014

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Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (21), p.14450-14460

2018

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Caffeine: Towards uniformed representation and acceleration for deep convolutional neural networks

2016 IEEE/ACM International Conference on Computer-Aided Design (ICCAD), 2016, p.1-8

2016

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FPGA HLS Today: Successes, Challenges, and Opportunities

ACM transactions on reconfigurable technology and systems, 2022-08, Vol.15 (4), p.1-42, Article 51

2022

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Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking

Nature communications, 2023-05, Vol.14 (1), p.2585-2585, Article 2585

2023

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p16INK4A-deficiency predicts response to combined HER2 and CDK4/6 inhibition in HER2+ breast cancer brain metastases

Nature communications, 2022-03, Vol.13 (1), p.1473-1473, Article 1473

2022

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Improving orthotopic mouse models of patient-derived breast cancer brain metastases by a modified intracarotid injection method

Scientific reports, 2019-01, Vol.9 (1), p.622-622, Article 622

2019

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Gossypol inhibits cullin neddylation by targeting SAG-CUL5 and RBX1-CUL1 complexes

Neoplasia (New York, N.Y.), 2020-04, Vol.22 (4), p.179-191

2020

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Advances in the development of Rho-associated protein kinase (ROCK) inhibitors

Drug discovery today, 2013-12, Vol.18 (23-24), p.1323-1333

2013

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Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures

Journal of chemical information and modeling, 2013-10, Vol.53 (10), p.2743-2756

2013

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Farnesyltransferase and geranylgeranyltransferase I: structures, mechanism, inhibitors and molecular modeling

Drug discovery today, 2015-02, Vol.20 (2), p.267-276

2015

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A general model for predicting enzyme functions based on enzymatic reactions

Journal of cheminformatics, 2024-03, Vol.16 (1), p.38-38, Article 38

2024

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Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches

Journal of chemical information and modeling, 2013-04, Vol.53 (4), p.997-1006

2013

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TB-IECS: an accurate machine learning-based scoring function for virtual screening

Journal of cheminformatics, 2023-07, Vol.15 (1), p.63-63, Article 63

2023

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Discovery of a small molecule inhibitor of cullin neddylation that triggers ER stress to induce autophagy

Acta pharmaceutica Sinica. B, 2021-11, Vol.11 (11), p.3567-3584

2021

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How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling Study

Scientific reports, 2017-08, Vol.7 (1), p.9088-9088, Article 9088

2017

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A small molecule inhibitor of the UBE2F-CRL5 axis induces apoptosis and radiosensitization in lung cancer

Signal transduction and targeted therapy, 2022-10, Vol.7 (1), p.354-354, Article 354

2022

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VGSC-DB: an online database of voltage-gated sodium channels

Journal of cheminformatics, 2022-11, Vol.14 (1), p.75-75, Article 75

2022

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The competitive binding between inhibitors and substrates of HCV NS3/4A protease: A general mechanism of drug resistance

Antiviral research, 2014-03, Vol.103, p.60-70

2014

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Pathway-dependent inhibition of paclitaxel hydroxylation by kinase inhibitors and assessment of drug-drug interaction potentials

Drug metabolism and disposition, 2014-04, Vol.42 (4), p.782-795

2014

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Recent Advances in Protein-Protein Docking

Current drug targets, 2016-01, Vol.17 (14), p.1586-1594

2016

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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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Caffeine: Toward Uniformed Representation and Acceleration for Deep Convolutional Neural Networks

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking

Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring

Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches

Caffeine: Towards uniformed representation and acceleration for deep convolutional neural networks

FPGA HLS Today: Successes, Challenges, and Opportunities

Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking

p16INK4A-deficiency predicts response to combined HER2 and CDK4/6 inhibition in HER2+ breast cancer brain metastases

Improving orthotopic mouse models of patient-derived breast cancer brain metastases by a modified intracarotid injection method

Gossypol inhibits cullin neddylation by targeting SAG-CUL5 and RBX1-CUL1 complexes

Advances in the development of Rho-associated protein kinase (ROCK) inhibitors

Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures

Farnesyltransferase and geranylgeranyltransferase I: structures, mechanism, inhibitors and molecular modeling

A general model for predicting enzyme functions based on enzymatic reactions

Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches

TB-IECS: an accurate machine learning-based scoring function for virtual screening

Discovery of a small molecule inhibitor of cullin neddylation that triggers ER stress to induce autophagy

How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling Study

A small molecule inhibitor of the UBE2F-CRL5 axis induces apoptosis and radiosensitization in lung cancer

VGSC-DB: an online database of voltage-gated sodium channels

The competitive binding between inhibitors and substrates of HCV NS3/4A protease: A general mechanism of drug resistance

Pathway-dependent inhibition of paclitaxel hydroxylation by kinase inhibitors and assessment of drug-drug interaction potentials

Recent Advances in Protein-Protein Docking

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

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