Results 161 to 170 of about 12,214 (208)

Nature meets machine: the AI renaissance in natural product drug discovery. [PDF]

Nat Prod Bioprospect
Muthuraj R, Chandrasekaran J.
europepmc   +1 more source

Privileged structure-based molecular fingerprints for organic electronic materials: towards intuitive machine learning interpretation. [PDF]

J Cheminform
Yang TW, Jo SH, Suh MC.
europepmc   +1 more source

Torsion angular bin strings: algorithmic update and additional validation. [PDF]

J Cheminform
Braun J, Lamei D, Hünenberger PH, Landrum GA, Riniker S.   +4 more
europepmc   +1 more source

SPARFlow: a KNIME workflow for integrated structure-activity or structure-property relationship analysis. [PDF]

J Cheminform
Abreu-Martínez EE, Martinez-Mayorga K, Merino G.   +2 more
europepmc   +1 more source

CaliciBoost: Performance-driven evaluation of molecular representations for caco-2 permeability prediction. [PDF]

J Cheminform
Le HV, Ren W, Kim J, Yun Y, Park YB, Kim YJ, Han BK, Choi I, Park JI, Yun HY, Choi JM.   +10 more
europepmc   +1 more source

Data-Driven Polyoxometalate Chemistry. [PDF]

Chemistry
Kondinski A, Gumerova NI, Rompel A, Falcaro P, Schreck T.   +4 more
europepmc   +1 more source

Editorial: Pharmacokinetics modeling in the Artificial Intelligence Era

Frontiers in Drug Discovery
Simone Brogi, Patric Schyman, Vishal B. Siramshetty   +2 more
doaj   +1 more source

NPBS Atlas: a comprehensive data resource for exploring the biological sources of natural products. [PDF]

J Cheminform
Xu T, Dai J, Li Y, Zhou J, Zhao Y, Chen W, Xue XS.   +6 more
europepmc   +1 more source

Computational approaches in chemical space exploration for carbon fixation pathways. [PDF]

NPJ Syst Biol Appl
Abel AS, Lauber N, Andersen JL, Fagerberg R, Merkle D, Flamm C.   +5 more
europepmc   +1 more source

BioRGroup dataset: R-group expansion of ChEBI molecules referenced in the Rhea database. [PDF]

Sci Data
Gricourt G, Faulon JL.
europepmc   +1 more source