Results 131 to 140 of about 31,763 (232)

QSAR prediction of toxicity for a new 1,2,4-triazole derivatives with 2-bromo-5-methoxyphenyl fragment

Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki
New derivatives of 1,2,4-triazole are promising research targets due to their unique biological properties, including antimicrobial, antifungal, antitumor, and antioxidant activities.
M. P. Skoryi, R. O. Shcherbyna
doaj   +1 more source

Electronic Structure and Serotonin Receptor Binding Affinity of 7-Substituted Tryptamines QSAR of 7-Substituted Tryptamines [PDF]

, 1986
A QSAR study was carried out seeking a relationship between the receptor binding affinities and the molecularelectronic structures of a group of 7-substituted tryptamines.
Gómez Jeria, Juan, Morales Lagos, Demian, Saavedra Aguilar, Juan Carlos, Cassels Niven, Bruce   +3 more
core  

Identificação química e estudos farmacológicos dos constituintes da espécie Ipomoea pes-caprae (Convolvulaceae): estudos em química medicinal de análogos do ácido gálico [PDF]

, 2001
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Filosofia e Ciências Humanas. Programa de Pós-Graduação em Química.O presente estudo descreve o isolamento, identificação e efeitos antinociceptivos de diversos constituintes de Ipomoea
Krogh, Renata
core  

3D-QSAR studies of 4-aminoquinoline-pyrimidine hybrids as antimalarial inhibitors targeting wild-type P. falciparum dihydrofolate reductase

Songklanakarin Journal of Science and Technology (SJST)
Three-dimensional quantitative structure–activity relationship (3D-QSAR) was determined on a set of 4- aminoquinoline-pyrimidine hybrids to elucidate the 3D structural features affecting the antimalaria activity against wild-type Plasmodium falciparum ...
Jitrayut Jitonnom, Wijitra Jitonnom, Panthip Tue-ngeun, Patchreenart Saparpakorn, Supa Hannongbua, Warot Chotpatiwetchkul   +5 more
doaj  

The Tsetlin Machine: A "Third Way" in QSAR Modeling. [PDF]

J Chem Inf Model
Clarke PFA, Cmelo I, Helin R, Shende MK, Granmo OC, Fayne D.   +5 more
europepmc   +1 more source

New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS). [PDF]

Chem Res Toxicol
Almeida NMS, Bolstad HM, Coffin S, Majid S, Wilson AK, Soshilov AA.   +5 more
europepmc   +1 more source

QSAR-ME Profiler 2025: A New Software for QSA(P)R Predictions Supported by Structural Analysis. [PDF]

Chem Res Toxicol
Chirico N, Sgariboldi A, Evangelista M, Papa E.   +3 more
europepmc   +1 more source

Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations. [PDF]

PLoS One
Tahir MA, Chohan TA, Qayyum A, Yahya Abdullah Alzahrani A, R Alzahrani A, Ur Rehman Z, Khan A, Ashfaq K.   +7 more
europepmc   +1 more source

Statistical validation and applicability domain of QSAR models [PDF]

, 2005
GRAMATICA, PAOLA
core  

Interpretable QSAR, External PubChem Validation, and Coordination-Aware Docking Enable Tiered Prioritization of Carbonic Anhydrase I Inhibitors. [PDF]

Pharmaceuticals (Basel)
Elsayad AM, Elsayad KA.
europepmc   +1 more source