李挥教授课题组

代谢组学蛋白组学基因组学

代谢组学数据库

PROTAC-DB

Description: The first web-accessible PROTACs database

Link: http://cadd.zju.edu.cn/protacdb/

Citation: Nucleic Acids Research, 2021, 49(D1), D1381-D1387; Nucleic Acids Research, 2023, 51(D1), D1367-D1372

CovalentInDB

Description: The largest web-accessible resource for covalent inhibitors and related targets

Link: http://cadd.zju.edu.cn/cidb/

Citation: Nucleic acids research, 49(D1), D1122–D1129

DDInter

Description: A comprehensive, professional, and open-access database specific to drug-drug interactions

Link: http://ddinter.scbdd.com/

Citation: Nucleic acids research, 2022, 50(D1): D1200-D1207

VGSC

Description: The largest professional online database of voltage-gated sodium channels

Link: http://cadd.zju.edu.cn/vgsc/

Citation: J Cheminformatics, 2022, 14, 75

PKKB

Description: The most extensive freely available database for collecting ADME (Absorption, Distribution, Metabolism, and Excretion) and Toxic properties

Link: http://cadd.zju.edu.cn/pkkb/

Citation: Journal of Chemical Information and Modeling, 2012, 52(5), 1132-1137

GASA

Description: A free web server for Graph Attention-based assessment of Synthetic Accessibility (GASA)

Link: http://cadd.zju.edu.cn/gasa/

Citation: Journal of Chemical Information and Modeling, 2022, 62(12), 2973-2986

ChemFluo

Description: A public web server which could be useful to flag blue and green fluorescent compounds in large dataset

Link: https://admet.scbdd.com/chemfluo/index/

Citation: Briefings in Bioinformatics, 2021, 22(4), bbaa282

蛋白组学

BioMedR

Description: An R/CRAN package for integrated data analysis pipeline in biomedical study

Link: https://cran.r-project.org/web/packages/BioMedR/

Citation: Briefings in bioinformatics, 2021, 22(1): 474-484

Scopy

Description: An integrated negative design Python library for desirable HTS/VS database design

Link: https://github.com/kotori-y/Scopy/

Citation: Briefings in Bioinformatics, 2021, 22(3): bbaa194

PySmash

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

Link: https://github.com/kotori-y/pySmash/

Citation: Briefings in Bioinformatics, 2021, 22(5): bbab017

fastDRH

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

Link: https://github.com/kotori-y/pySmash/

Citation: Briefings in Bioinformatics, 2021, 22(5): bbab017

MCMG

Description: A multi-constraints molecular generation approach based on conditional transformer and reinforcement learning

Link: https://github.com/jkwang93/MCMG/

Citation: Nature Machine Intelligence, 2021, 3(10), 914-922

基因组学

MGA

Description: Mining Toxicity Information from Large Amounts of Toxicity Data

Link: https://github.com/wzxxxx/MGA/

Citation: Journal of Medicinal Chemistry, 2021, 64(10), 6924-6936

BAN

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

Link: https://github.com/zhang-xuan1314/SMILES-BiLSTM-attention-network/

Citation: Briefings in Bioinformatics, 2021, 22(6), bbab327

MG-BERT

Description: Leveraging unsupervised atomic representation learning for molecular property prediction

Link: https://github.com/zhang-xuan1314/Molecular-graph-BERT/

Citation: Briefings in Bioinformatics, 2021, 22(6), bbab152

HRGCN+

Description: Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method,

Link: https://quantum.tencent.com/hrgcn/

Citation: Briefings in Bioinformatics, 2021, 22(5), bbab112

ABC-Net

Description: A deep learning architecture for SMILES recognition from molecular images

Link: https://github.com/zhang-xuan1314/ABC-Net/

Citation: Briefings in Bioinformatics, 2022, 23(2), bbac033