Dong-Sheng Cao

According to our database1, Dong-Sheng Cao authored at least 35 papers between 2010 and 2021.

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



In proceedings 
PhD thesis 


Online presence:



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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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