Knowledge graph-enhanced molecular contrastive learning with functional prompt

Fragment-Based Drug Discovery by NMR. Where Are the Successes and Where can It Be Improved?

(2022) Luca G. Mureddu et al.   Frontiers in Molecular Biosciences

New compounds from heterocyclic amines scaffold with multitarget inhibitory activity on Aβ aggregation, AChE, and BACE1 in the Alzheimer disease

(2022) Iohanan Daniel García Marín et al.   PLoS One

FORUM: building a Knowledge Graph from public databases and scientific literature to extract associations between chemicals and diseases

(2021) Maxime Delmas et al.   BIOINFORMATICS

OWL2Vec*: embedding of OWL ontologies

(2021) Jiaoyan Chen et al.   MACHINE LEARNING

The Most Common Functional Groups in Bioactive Molecules and How Their Popularity Has Evolved over Time

(2020) Peter Ertl et al.   JOURNAL OF MEDICINAL CHEMISTRY

Trends in clinical success rates and therapeutic focus

(2019) Helen Dowden et al.   NATURE REVIEWS DRUG DISCOVERY

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using Ligand Based Approaches

(2016) Govindan Subramanian et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

The SIDER database of drugs and side effects

(2015) Michael Kuhn et al.   NUCLEIC ACIDS RESEARCH

FreeSolv: a database of experimental and calculated hydration free energies, with input files

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Clinical development success rates for investigational drugs

(2014) Michael Hay et al.   NATURE BIOTECHNOLOGY

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Kernel density estimation via diffusion

(2010) Z. I. Botev et al.   ANNALS OF STATISTICS

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Toxicology for the twenty-first century

(2009) Thomas Hartung   NATURE