Results 141 to 150 of about 12,257 (212)

QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state (E-State) atom parameters

Open Chemistry, 2007
Ray Supratim, Sengupta Chandana, Roy Kunal   +2 more
doaj   +1 more source

Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries. [PDF]

J Cheminform
Zhao H, Nittinger E, Yu MA, Gathiaka S, Walters WP, Tyrchan C.   +5 more
europepmc   +1 more source

Designing Novel Compound Candidates Against SARS-CoV-2 Using Generative Deep Neural Networks and Cheminformatics. [PDF]

Int J Mol Sci
Li SY, Hung CM, Hung HY, Lai CW, Lee MC.
europepmc   +1 more source

Analyzing the Chemical Space of Opioid Receptor Agonists and Antagonists: Insights from Computational Models. [PDF]

ACS Omega
Yu T, Anuwongcharoen N, Wang ZJ, Piacham T.   +3 more
europepmc   +1 more source

Novel applications of Machine Learning in cheminformatics [PDF]

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

PDB-CAT: A user-friendly tool to classify and analyze PDB protein-ligand complexes. [PDF]

Protein Sci
Llop-Peiró A, Trujillo-De León S, Pujadas G, Garcia-Vallvé S, Gimeno A.   +4 more
europepmc   +1 more source

Correction: Retrosynthetic crosstalk between single-step reaction and multi-step planning. [PDF]

J Cheminform
Choe J, Kim H, Chok YT, Gim M, Kang J.
europepmc   +1 more source

Accurate prediction of activity cliff compounds based on bioactivity profiles depends on assay nearest neighbor relationships. [PDF]

J Cheminform
Abe R, Miyao T, Bajorath J.
europepmc   +1 more source

Lignonaut: designing diverse combinatorial libraries for the exploration and annotation of lignin oligomer spaces. [PDF]

J Cheminform
Norberg M, Sandahl M, Spégel P.
europepmc   +1 more source

Correction: A transformer based generative chemical language AI model for structural elucidation of organic compounds. [PDF]

J Cheminform
Tan X.
europepmc   +1 more source