Dong-Sheng Cao

Orcid: 0000-0003-3604-3785

Affiliations:
  • Central South University, School of Pharmaceutical Sciences, Changsha, China
  • Hong Kong Baptist University, School of Chinese Medicine, Hong Kong


According to our database1, Dong-Sheng Cao authored at least 86 papers between 2010 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Online presence:

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Bibliography

2024
Comprehensive Review of Drug-Drug Interaction Prediction Based on Machine Learning: Current Status, Challenges, and Opportunities.
J. Chem. Inf. Model., January, 2024

ISTransbase: an online database for inhibitor and substrate of drug transporters.
Database J. Biol. Databases Curation, January, 2024

DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery.
J. Chem. Inf. Model., 2024

Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence.
J. Chem. Inf. Model., 2024

Predicting Elimination of Small-Molecule Drug Half-Life in Pharmacokinetics Using Ensemble and Consensus Machine Learning Methods.
J. Chem. Inf. Model., 2024

Effective drug-target affinity prediction via generative active learning.
Inf. Sci., 2024

Geometric deep learning for drug discovery.
Expert Syst. Appl., 2024

CPhaMAS: An online platform for pharmacokinetic data analysis based on optimized parameter fitting algorithm.
Comput. Methods Programs Biomed., 2024

Attribute-guided prototype network for few-shot molecular property prediction.
Briefings Bioinform., 2024

2023
In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences.
J. Cheminformatics, December, 2023

Deep generative model for drug design from protein target sequence.
J. Cheminformatics, December, 2023

Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction.
Briefings Bioinform., July, 2023

DKADE: a novel framework based on deep learning and knowledge graph for identifying adverse drug events and related medications.
Briefings Bioinform., July, 2023

Molecular Generation with Reduced Labeling through Constraint Architecture.
J. Chem. Inf. Model., June, 2023

Graph deep learning enabled spatial domains identification for spatial transcriptomics.
Briefings Bioinform., May, 2023

Improved GNNs for Log <i>D</i><sub>7.4</sub> Prediction by Transferring Knowledge from Low-Fidelity Data.
J. Chem. Inf. Model., April, 2023

Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?
Briefings Bioinform., March, 2023

PROTAC-DB 2.0: an updated database of PROTACs.
Nucleic Acids Res., January, 2023

Reducing false positive rate of docking-based virtual screening by active learning.
Briefings Bioinform., January, 2023

Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches.
J. Chem. Inf. Model., 2023

GPMO: Gradient Perturbation-Based Contrastive Learning for Molecule Optimization.
Proceedings of the Thirty-Second International Joint Conference on Artificial Intelligence, 2023

2022
DDInter: an online drug-drug interaction database towards improving clinical decision-making and patient safety.
Nucleic Acids Res., 2022

Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism.
J. Chem. Inf. Model., 2022

ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction.
J. Chem. Inf. Model., 2022

TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine.
J. Cheminformatics, 2022

VGSC-DB: an online database of voltage-gated sodium channels.
J. Cheminformatics, 2022

Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes.
J. Cheminformatics, 2022

Deep learning for drug repurposing: methods, databases, and applications.
CoRR, 2022

MICER: a pre-trained encoder-decoder architecture for molecular image captioning.
Bioinform., 2022

ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images.
Briefings Bioinform., 2022

BioNet: a large-scale and heterogeneous biological network model for interaction prediction with graph convolution.
Briefings Bioinform., 2022

Knowledge-based BERT: a method to extract molecular features like computational chemists.
Briefings Bioinform., 2022

Comprehensive assessment of deep generative architectures for de novo drug design.
Briefings Bioinform., 2022

fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computation.
Briefings Bioinform., 2022

Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
Briefings Bioinform., 2022

2021
<i>DeepChargePredictor</i>: a web server for predicting QM-based atomic charges via <i>state-of-the-art</i> machine-learning algorithms.
Bioinform., November, 2021

Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning.
Nat. Mach. Intell., 2021

ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties.
Nucleic Acids Res., 2021

PROTAC-DB: an online database of PROTACs.
Nucleic Acids Res., 2021

CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors.
Nucleic Acids Res., 2021

ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions.
J. Cheminformatics, 2021

Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.
J. Cheminformatics, 2021

The impact of cross-docked poses on performance of machine learning classifier for protein-ligand binding pose prediction.
J. Cheminformatics, 2021

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models.
J. Cheminformatics, 2021

Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors.
Briefings Bioinform., 2021

MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction.
Briefings Bioinform., 2021

Identification of active molecules against Mycobacterium tuberculosis through machine learning.
Briefings Bioinform., 2021

PySmash: Python package and individual executable program for representative substructure generation and application.
Briefings Bioinform., 2021

Scopy: an integrated negative design python library for desirable HTS/VS database design.
Briefings Bioinform., 2021

ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds.
Briefings Bioinform., 2021

Improving structure-based virtual screening performance via learning from scoring function components.
Briefings Bioinform., 2021

Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules.
Briefings Bioinform., 2021

Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets.
Briefings Bioinform., 2021

Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method.
Briefings Bioinform., 2021

DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.
Briefings Bioinform., 2021

Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?
Briefings Bioinform., 2021

Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions.
Briefings Bioinform., 2021

Beware of the generic machine learning-based scoring functions in structure-based virtual screening.
Briefings Bioinform., 2021

QSAR-assisted-MMPA to expand chemical transformation space for lead optimization.
Briefings Bioinform., 2021

BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study.
Briefings Bioinform., 2021

2020
Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring.
J. Chem. Inf. Model., 2020

Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays.
J. Chem. Inf. Model., 2020

Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis.
J. Chem. Inf. Model., 2020

ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning.
J. Cheminformatics, 2020

Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning.
Bioinform., 2020

2019
Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery.
J. Chem. Inf. Model., 2019

ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches.
J. Chem. Inf. Model., 2019

2018
HAMdb: a database of human autophagy modulators with specific pathway and disease information.
J. Cheminformatics, 2018

PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions.
J. Cheminformatics, 2018

ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database.
J. Cheminformatics, 2018

An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction.
CoRR, 2018

ECoFFeS: A Software Using Evolutionary Computation for Feature Selection in Drug Discovery.
IEEE Access, 2018

2017
ChemSAR: an online pipelining platform for molecular SAR modeling.
J. Cheminformatics, 2017

2016
ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting.
J. Chem. Inf. Model., 2016

BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.
J. Cheminformatics, 2016

TargetNet: a web service for predicting potential drug-target interaction profiling via multi-target SAR models.
J. Comput. Aided Mol. Des., 2016

2015
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation.
J. Cheminformatics, 2015

protr/ProtrWeb: R package and web server for generating various numerical representation schemes of protein sequences.
Bioinform., 2015

Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions.
Bioinform., 2015

2013
PyDPI: Freely Available Python Package for Chemoinformatics, Bioinformatics, and Chemogenomics Studies.
J. Chem. Inf. Model., 2013

propy: a tool to generate various modes of Chou's PseAAC.
Bioinform., 2013

ChemoPy: freely available python package for computational biology and chemoinformatics.
Bioinform., 2013

2011
Recipe for Uncovering Predictive Genes Using Support Vector Machines Based on Model Population Analysis.
IEEE ACM Trans. Comput. Biol. Bioinform., 2011

Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features.
J. Comput. Aided Mol. Des., 2011

RxnFinder: biochemical reaction search engines using molecular structures, molecular fragments and reaction similarity.
Bioinform., 2011

2010
A new strategy of outlier detection for QSAR/QSPR.
J. Comput. Chem., 2010


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