Results 161 to 170 of about 12,257 (212)

FAME3R: an efficient, practical and reliable open-source tool for predicting phase 1 and phase 2 sites of metabolism. [PDF]

J Cheminform
Jacob RA, Gaskin L, Seidel T, Chen Y, Mazzolari A, Kirchmair J.   +5 more
europepmc   +1 more source

Decoupling Size from Shape: Cellular Sheaf Laplacians as Ligand Geometry Descriptors for Binding Affinity Prediction. [PDF]

Int J Mol Sci
Akgüller Ö, Balcı MA, Cioca G.
europepmc   +1 more source

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

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

Cheminformatic analysis of protein surfaces provides binding site insights and informs identification strategies. [PDF]

Future Med Chem
Milisavljević A, Pražnikar J, Bren U, Jukič M.   +3 more
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

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

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

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