Results 141 to 150 of about 14,133 (217)

QSAR in the Browser: An Interactive Cheminformatics Web Application. [PDF]

J Chem Inf Model
Masud SZ, Redfern-Nichols T, Rahman T, Ladds G.   +3 more
europepmc   +1 more source

Journal of Cheminformatics, ORCID, and GitHub [PDF]

Journal of Cheminformatics, 2019
Egon L. Willighagen, Nina Jeliazkova, Rajarshi Guha   +2 more
openaire   +4 more sources

BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules. [PDF]

J Cheminform
Sigmund LM, Assante M, Ball M, Kabeshov M.   +3 more
europepmc   +1 more source

Dynamic Profiling and Binding Affinity Prediction of NBTI Antibacterials against DNA Gyrase Enzyme by Multidimensional Machine Learning and Molecular Dynamics Simulations

ACS Omega
Maja Kokot, Nikola Minovski
doaj   +1 more source

Correction: Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. [PDF]

J Cheminform
Smit I, Adasme MF, Manners E, Corbett S, Bosc N, Do HM, Leach AR, O'Boyle NM, Zdrazil B.   +8 more
europepmc   +1 more source

Explicitness in SMILES representation via ExACT: improved tokenization for aqueous solubility prediction. [PDF]

J Cheminform
Begušić D, Pintar D, Smole Z, Meštrović E.   +3 more
europepmc   +1 more source

Paths to cheminformatics: Q&A with Rajarshi Guha. [PDF]

J Cheminform
Guha R.
europepmc   +1 more source

An atomistic workflow for determining acid-base prototropic tautomer microstate populations. [PDF]

RSC Adv
Zheng JW, Heid E.
europepmc   +1 more source

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

Helmkit: fast and robust conversion of HELM notation to atomistic representations for large-scale macromolecular informatics. [PDF]

J Cheminform
Adàlia R, Sanjuan G, Margalef T, Zamora I.   +3 more
europepmc   +1 more source