DDInter: an online drug-drug interaction database towards improving clinical decision-making and patient safety.
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Nucleic Acids Res., 2022
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties.
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Nucleic Acids Res., 2021
Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors.
Briefings Bioinform., 2021
MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction.
Briefings Bioinform., 2021
PySmash: Python package and individual executable program for representative substructure generation and application.
Briefings Bioinform., 2021
Scopy: an integrated negative design python library for desirable HTS/VS database design.
Briefings Bioinform., 2021
ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds.
Briefings Bioinform., 2021
Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules.
Briefings Bioinform., 2021
QSAR-assisted-MMPA to expand chemical transformation space for lead optimization.
Briefings Bioinform., 2021
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
Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery.
J. Chem. Inf. Model., 2019