Zi-Yi Yang

发表

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.

Featurization strategies for protein–ligand interactions and their applications in scoring function development

Tingjun Hou, Shao Liu, Dongsheng Cao, 2021, WIREs Computational Molecular Science.

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.

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

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

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.

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..