Aiping Lu

发表

Integrating Multiple Evidence Sources to Predict Adverse Drug Reactions Based on a Systems Pharmacology Model

Dongsheng Cao, N. Xiao, Y-J Li, 2015, CPT: pharmacometrics & systems pharmacology.

Systematic Modeling of logD7.4 Based on Ensemble Machine Learning, Group Contribution and Matched Molecular Pair Analysis.

Li Fu, Dong-Sheng Cao, Tingjun Hou, 2019, Journal of chemical information and modeling.

The Application of Negative Design to Design More Desirable Virtual Screening Library.

Jun-Hong He, Ting-Jun Hou, Ai-Ping Lu, 2020, Journal of medicinal chemistry.

A combinatorial target screening strategy for deorphaning macromolecular targets of natural product.

Dongsheng Cao, Aiping Lu, Yi-di Guan, 2020, European journal of medicinal chemistry.

TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine

Aiping Lu, Dongsheng Cao, Jie Dong, 2022, Journal of Cheminformatics.

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

Dong-Sheng Cao, Alex F. Chen, Jie Dong, 2015, Journal of Cheminformatics.

The ups and downs of Poly(ADP-ribose) Polymerase-1 inhibitors in cancer therapy-Current progress and future direction.

Dongsheng Cao, Aiping Lu, Yan Cheng, 2020, European journal of medicinal chemistry.

ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

Aiping Lu, Xiangxiang Zeng, Tingjun Hou, 2021, Nucleic Acids Res..

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

Aiping Lu, Dongsheng Cao, Jiacai Yi, 2022, Research.

TargetNet: a web service for predicting potential drug–target interaction profiling via multi-target SAR models

Jie Dong, Shan Wang, Zhi-Jiang Yao, 2016, Journal of Computer-Aided Molecular Design.

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

Dong-Sheng Cao, Alex F. Chen, Jie Dong, 2018, Journal of Cheminformatics.

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

Dong-Sheng Cao, Jie Dong, Ming Wen, 2016, Journal of Cheminformatics.

ADME properties evaluation in drug discovery: Prediction of plasma protein binding using NSGA-II combining PLS and consensus modeling

Dong-Sheng Cao, Chen Huang, Zhi-Jiang Yao, 2017 .

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

Dong-Sheng Cao, Jie Dong, Lin Zhang, 2018, Journal of Cheminformatics.

Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches

Dongsheng Cao, Aiping Lu, Min Li, 2022, J. Chem. Inf. Model..

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

Dong-Sheng Cao, Alex F. Chen, Jie Dong, 2018, Journal of Cheminformatics.

Reducing false positive rate of docking-based virtual screening by active learning

Lei Wang, Aiping Lu, Xiangxiang Zeng, 2023, Briefings Bioinform..

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

Dong-Sheng Cao, Chao Shen, Ai-Ping Lu, 2020, Briefings Bioinform..

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

Wenling Ye, Chao Shen, Guoli Xiong, 2020, J. Chem. Inf. Model..

ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting

Dong-Sheng Cao, Jie Dong, Zhi-Jiang Yao, 2016, J. Chem. Inf. Model..

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

Tingjun Hou, Ai-Ping Lu, Zhi-Jiang Yang, 2021, Briefings Bioinform..

Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data

Aiping Lu, Chang-Yu Hsieh, Li Fu, 2023, J. Chem. Inf. Model..

Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds.

Dongsheng Cao, Aiping Lu, Tingjun Hou, 2021, Journal of medicinal chemistry.

In silico toxicity prediction of chemicals from EPA toxicity database by kernel fusion-based support vector machines

Dong-Sheng Cao, Qing-Song Xu, Alex F. Chen, 2015 .

ChemSAR: an online pipelining platform for molecular SAR modeling

Dong-Sheng Cao, Alex F. Chen, Jie Dong, 2017, Journal of Cheminformatics.

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

Aiping Lu, Tingjun Hou, Dongsheng Cao, 2021, Nucleic Acids Res..

Frequent hitters: nuisance artifacts in high-throughput screening.

Dong-Sheng Cao, Zi-Yi Yang, Jun-Hong He, 2020, Drug discovery today.

Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery

Dong-Sheng Cao, Zi-Yi Yang, Tingjun Hou, 2019, J. Chem. Inf. Model..

QSAR-assisted-MMPA to expand chemical transformation space for lead optimization

Tingjun Hou, Ai-Ping Lu, Zhi-Jiang Yang, 2021, Briefings Bioinform..

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

Dong-Sheng Cao, Zi-Yi Yang, Ai-Ping Lu, 2020, Briefings Bioinform..

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

Dong-Sheng Cao, Zi-Yi Yang, Ai-Ping Lu, 2020, Briefings Bioinform..

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

Dongsheng Cao, Aiping Lu, Ning-Ning Wang, 2022, Journal of Cheminformatics.

Current advances in ligand‐based target prediction

Dong-Sheng Cao, Qing Ye, Xiang Chen, 2020, WIREs Computational Molecular Science.

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

Jie Dong, Aiping Lu, Tingjun Hou, 2020, J. Chem. Inf. Model..

Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues

Dong-Sheng Cao, Chen Huang, Zhi-Jiang Yao, 2017 .

Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications.

Aiping Lu, Tingjun Hou, Dongsheng Cao, 2023, Journal of medicinal chemistry.

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

Dong-Sheng Cao, Ting-Jun Hou, Ai-Ping Lu, 2021, Journal of Cheminformatics.

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

Dong-Sheng Cao, Ai-Ping Lu, Zhi-Jiang Yang, 2021, Briefings Bioinform..

Benchmarking the mechanisms of frequent hitters: limitation of PAINS alerts.

Dongsheng Cao, Aiping Lu, Tingjun Hou, 2021, Drug discovery today.

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

Tingjun Hou, Ai-Ping Lu, Zhi-Jiang Yang, 2021, Briefings Bioinform..

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

Dong-Sheng Cao, Tingjun Hou, Yong-Huan Yun, 2019, Briefings Bioinform..

In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences

Aiping Lu, Liu-Xia Zhang, Tingjun Hou, 2023, Journal of Cheminformatics.