Acidity of HOCN, HSCN, HNCO, HNCS: A treatment from the viewpoint of ab initio approach [PDF]
Journal of the Serbian Chemical Society, 2005 The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels.
Pankratov Alexei N., Khmelev Sergei S.
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QSAR and Molecular Docking Studies on Non-Imidazole-Based Histamine H3 Receptor Antagonists [PDF]
Pharmaceutical Sciences, 2020 Background: In the recent years, histamine H3 receptor (H3R) has been receiving increasing attention in pharmacotherapy of neurological disorders.
Maryam Hamzeh-Mivehroud +2 more
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Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 8, 935–960. [PDF]
, 2014 An inspection of an already developed QSAR model is necessary to verify the reproducibility of the model itself, and its present applicability to new chemicals, if a version of calculation software for theoretical molecular descriptors is updated. A QSAR
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Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for acute toxicity to Daphnia magna. Q13-31-0060. 2010. [PDF]
, 2020 This QSAR model corresponds to the QMRF Q13-31-0060 "QSAR for acute toxicity to Daphnia magna" from the JRC QSAR Model ...
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A QSTR-Based Expert System to Predict Sweetness of Molecules
Frontiers in Chemistry, 2017 This work describes a novel approach based on advanced molecular similarity to predict the sweetness of chemicals. The proposed Quantitative Structure-Taste Relationship (QSTR) model is an expert system developed keeping in mind the five principles ...
Cristian Rojas +7 more
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Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase [PDF]
, 2008 Leishmaniasis and trypanosomiasis are major causes of morbidity and mortality in both tropical and subtropical regions of the world. The current available drugs are limited, ineffective, and require long treatment regimens.
GUIDO, Rafael Victório Carvalho +4 more
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Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for abiotic degradation in air. Q13-22a-0034. Molcode Ltd., 2010. [PDF]
, 2020 This QSAR model corresponds to the QMRF Q13-22a-0034 "QSAR for abiotic degradation in air" from the JRC QSAR Model ...
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Contemporary Oncology, 2020 The phosphoinositide 3-kinase (PI3K) pathway is an important regulator of cell proliferation and metabolism. PI3K activation initiates a signal transduction cascade, of which the major effectors are the kinases AKT and mTOR.
Ilham Kandoussi +4 more
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Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for rat chronic LOAEL. Q13-414-0035. Molcode Ltd., 2010. [PDF]
, 2020 This QSAR model corresponds to the QMRF Q13-414-0035 "QSAR for rat chronic LOAEL" from the JRC QSAR Model ...
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QSAR of progestogens: Use of a priori and computed molecular descriptors and molecular graphics [PDF]
, 2015 Quantitative Structure-Activity Relationship (QSAR) study of two sets of oral progestogens was carried out by using Principal Component Analysis (PCA), Hierarchical Cluster Analysis (HCA) and Partial Least Squares (PLS). A priori, computed (at DFT 6-31G**
Kiralj, R, Takahata, Y, Ferreira, MMC
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