List of works - Dong-Sheng Cao

A unified drug-target interaction prediction framework based on knowledge graph and recommendation system

scientific article published on 22 November 2021

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

scientific article published on 25 February 2022

ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches

scientific article published on 05 November 2019

ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

scientific article published on 26 June 2018

An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction

scientific article published on 04 January 2019

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

scientific article published on 27 January 2020

Binding affinity and dissociation pathway predictions for a series of USP7 inhibitors with pyrimidinone scaffold by multiple computational methods

scientific article published on 26 February 2020

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

scientific article (publication date: 2016)

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

scientific article (publication date: 2015)

ChemSAR: an online pipelining platform for molecular SAR modeling.

scientific article published on 4 May 2017

Combined strategies in structure-based virtual screening

scientific article published on 29 January 2020

Computer-Aided Formulation Design for a Highly Soluble Lutein-Cyclodextrin Multiple-Component Delivery System.

scientific article published on 5 March 2018

DDInter: an online drug–drug interaction database towards improving clinical decision-making and patient safety

peer reviewed article

Elastic Net Grouping Variable Selection Combined with Partial Least Squares Regression (EN-PLSR) for the Analysis of Strongly Multi-collinear Spectroscopic Data

scientific article published on April 1, 2011

Enhancing Molecular Property Prediction through Task-Oriented Transfer Learning: Integrating Universal Structural Insights and Domain-Specific Knowledge

scientific article published in 2024

Genome-Scale Screening of Drug-Target Associations Relevant to Ki Using a Chemogenomics Approach ⬇️

scientific article published on April 5, 2013

HAMdb: a database of human autophagy modulators with specific pathway and disease information

scientific article published on 31 July 2018

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

scientific article published on 30 April 2020

In silico classification of human maximum recommended daily dose based on modified random forest and substructure fingerprint ⬇️

scientific article published on March 15, 2011

In silicotoxicity prediction by support vector machine and SMILES representation-based string kernel ⬇️

scientific article published on January 9, 2012

Key wavelengths screening using competitive adaptive reweighted sampling method for multivariate calibration

scientific article published on 24 June 2009

Large-scale prediction of drug–target interactions using protein sequences and drug topological structures ⬇️

scientific article published on September 24, 2012

Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning

scientific article published on 24 December 2021

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

scientific article

PySmash: Python package and individual executable program for representative substructure generation and application

scientific article published in 2021

Recipe for uncovering predictive genes using support vector machines based on model population analysis ⬇️

scientific article published on November 1, 2011

Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery

scientific article published on 27 August 2019

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

scientific article published on 30 March 2020

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

scientific article published on 10 January 2020

Three-Level Hepatotoxicity Prediction System Based on Adverse Hepatic Effects

scientific article published on 14 December 2018

Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions

scientific article published in 2023

Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features ⬇️

scientific article published on November 13, 2010

Using core hydrophobicity to identify phosphorylation sites of human G protein-coupled receptors ⬇️

scientific article published on April 5, 2012

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