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- Currently displaying 41 - 60 of 580 publications
From Pixels to Phenotypes: Integrating Image-Based Profiling with Cell Health Data Improves Interpretability
(2023)
(doi: 10.1101/2023.07.14.549031)
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
Journal of medicinal chemistry
(2023)
66
7253
(doi: 10.1021/acs.jmedchem.2c01824)
Prediction of Compound Plasma Concentration–Time Profiles in Mice Using Random Forest
Mol Pharm
(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.
Curr Opin Struct Biol
(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 and 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
Current Opinion in Structural Biology
(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.
Frontiers in Pharmacology
(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)
14
386
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 : RTP
(2022)
138
105309
(doi: 10.1016/j.yrtph.2022.105309)
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
J Cheminform
(2022)
14
68
(doi: 10.1186/s13321-022-00646-z)
