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- Currently displaying 41 - 60 of 582 publications
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecule
(2023)
(doi: 10.26434/chemrxiv-2023-l85nf)
wfl Python Toolkit for Creating Machine Learning Interatomic Potentials and Related Atomistic Simulation Workflows
(2023)
(doi: 10.48550/arxiv.2306.11421)
Merging bioactivity predictions from cell morphology and chemical fingerprint models using similarity to training data
Journal of Cheminformatics
(2023)
15
56
(doi: 10.1186/s13321-023-00723-x)
Explaining Blood–Brain Barrier Permeability of Small Molecules by Integrated Analysis of Different Transport Mechanisms
J Med Chem
(2023)
66
7253
(doi: 10.1021/acs.jmedchem.2c01824)
Prediction of Compound Plasma Concentration–Time Profiles in Mice Using Random Forest
Molecular pharmaceutics
(2023)
20
3060
Benchmarking causal reasoning algorithms for gene expression-based compound mechanism of action analysis.
BMC Bioinformatics
(2023)
24
154
(doi: 10.1186/s12859-023-05277-1)
Deep generative models for 3D molecular structure
Current opinion in structural biology
(2023)
80
102566
(doi: 10.1016/j.sbi.2023.102566)
Using Transcriptomics and Cell Morphology Data in Drug Discovery: The Long Road to Practice
ACS medicinal chemistry letters
(2023)
14
386
Mechanism of action deconvolution of the small-molecule pathological tau aggregation inhibitor Anle138b.
Alzheimer's research & therapy
(2023)
15
52
(doi: 10.1186/s13195-023-01182-0)
Mechanism of action deconvolution of the small-molecule pathological tau aggregation inhibitor Anle138b
Alzheimer's Research & Therapy
(2023)
15
52
(doi: 10.1186/s13195-023-01182-0)
Integrating structure-based approaches in generative molecular design.
Curr Opin Struct Biol
(2023)
79
102559
(doi: 10.1016/j.sbi.2023.102559)
Analysis of Virtual Control Groups and Inter-species Concordance using Preclinical Toxicity Data
(2023)
(doi: 10.17863/CAM.97106)
In silico Prediction and Biological Assessment of Novel Angiogenesis Modulators from Traditional Chinese Medicine
Front Pharmacol
(2023)
14
1116081
(doi: 10.3389/fphar.2023.1116081)
Using chemical and biological data to predict drug toxicity
SLAS Discov
(2023)
28
53
(doi: 10.1016/j.slasd.2022.12.003)
Using Transcriptomics and Cell Morphology Data in Drug Discovery: The Long Road to Practice
ACS MEDICINAL CHEMISTRY LETTERS
(2023)
Prediction of inotropic effect based on calcium transients in human iPSC-derived cardiomyocytes and machine learning
Toxicol Appl Pharmacol
(2022)
459
116342
(doi: 10.1016/j.taap.2022.116342)
Statistical analysis of preclinical inter-species concordance of histopathological findings in the eTOX database
Regul Toxicol Pharmacol
(2022)
138
105308
(doi: 10.1016/j.yrtph.2022.105308)
Retrospective analysis of the potential use of virtual control groups in preclinical toxicity assessment using the eTOX database.
Regulatory Toxicology and Pharmacology
(2022)
138
105309
(doi: 10.1016/j.yrtph.2022.105309)
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
Journal of Cheminformatics
(2022)
14
68
(doi: 10.1186/s13321-022-00646-z)
A review of biomedical datasets relating to drug discovery: a knowledge graph perspective
Briefings in bioinformatics
(2022)
23
bbac404
(doi: 10.1093/bib/bbac404)
