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- Currently displaying 1 - 20 of 547 publications
On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data
– J Cheminform
(2023)
15,
112
(doi: 10.1186/s13321-023-00781-1)
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion.
– J Chem Phys
(2023)
159,
164101
(doi: 10.1063/5.0158783)
Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA DICTrank.
(2023)
(doi: 10.1101/2023.10.15.562398)
MAVEN: compound mechanism of action analysis and visualisation using transcriptomics and compound structure data in R/Shiny
– BMC Bioinformatics
(2023)
24,
344
(doi: 10.1186/s12859-023-05416-8)
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
(2023)
(doi: 10.48550/arxiv.2309.03161)
Editorial overview: Artificial intelligence (AI) methodology in structural biology
– Curr Opin Struct Biol
(2023)
82,
102676
(doi: 10.1016/j.sbi.2023.102676)
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows
– The Journal of Chemical Physics
(2023)
159,
124801
(doi: 10.1063/5.0156845)
From Pixels to Phenotypes: Integrating Image-Based Profiling with Cell Health Data Improves Interpretability
(2023)
(doi: 10.1101/2023.07.14.549031)
MolScore: A scoring and evaluation framework for de novo drug design
(2023)
(doi: 10.26434/chemrxiv-2023-c4867)
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.
– J Cheminform
(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
– 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
– Alzheimers Res Ther
(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
– Current Opinion in Structural Biology
(2023)
79,
102559
(doi: 10.1016/j.sbi.2023.102559)