Results 151 to 160 of about 12,214 (208)

SMARTS-RX: a SMARTS-based representation of chemical functions for reactivity analysis. [PDF]

J Cheminform
Kogej T, Kannas C, Genheden S, Caldeweyher E, Kabeshov M.   +4 more
europepmc   +1 more source

QSAR modeling for lipid peroxidation inhibition potential of flavonoids using topological and structural parameters

Open Chemistry, 2008
Ray Supratim, Sengupta Chandana, Roy Kunal   +2 more
doaj   +1 more source

SERS Cheminformatics: Opportunities for Data-Driven Discovery and Applications. [PDF]

ACS Cent Sci
Tan EX, Nguyen LBT, Jin Y, Lv Y, Phang IY, Ling XY.   +5 more
europepmc   +1 more source

Journal of Cheminformatics

Journal of Cheminformatics
  +4 more sources

ReactionSeek: LLM-powered literature data mining and knowledge discovery in organic synthesis. [PDF]

Nat Commun
Li J, Li M, Yang Q, Luo S.
europepmc   +1 more source

Special Issue "Targeting of Functional Proteins in Disease Therapeutics: Enzyme Function and Inhibition Studies". [PDF]

Int J Mol Sci
Kim SK.
europepmc   +1 more source

Novel applications of Machine Learning in cheminformatics

, 2018
Ola Spjuth, Spjuth, Ola, Spjuth, Ola,
core   +1 more source

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

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