Results 21 to 30 of about 123,424 (284)

Computer Aided Aroma Design. II. Quantitative structure-odour relationship [PDF]

, 2008
Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Floquet, Pascal, Gerbaud, Vincent, Korichi, Mourad, Meniai, A.-Hassan, Nacef, Saci, Talou, Thierry   +5 more
core   +2 more sources

Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor

Zeitschrift für Naturforschung A, 1985
The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α), where OV and NOV represent the overlapping and, respectively, the ...
I. Motoc, G. R. Marshall, R. A. Dammkoehler, J. Labanowski   +3 more
openaire   +1 more source

Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor

BMC Bioinformatics, 2021
Background The study of drug–target interactions (DTIs) affinity plays an important role in safety assessment and pharmacology. Currently, quantitative structure–activity relationship (QSAR) and molecular docking (MD) are most common methods in research ...
Xian-rui Wang, Ting-ting Cao, Cong Min Jia, Xue-mei Tian, Yun Wang   +4 more
doaj   +1 more source

Relation Structure moléculaire - Odeur Utilisation des Réseaux de Neurones pour l’estimation de l’Odeur Balsamique [PDF]

, 2008
Les molécules odorantes (parfums ou flaveurs) sont utilisées dans une grande variété de produits de consommation, pour inciter les consommateurs à associer les impressions favorables à un produit donné.
Floquet, Pascal, Gerbaud, Vincent, Korichi, Mourad, Raynaud, Christine, Talou, Thierry   +4 more
core   +1 more source

Hex-Derived Molecular Descriptors via Generalized Valency-Based Entropies

IEEE Access, 2023
Entropy is a thermodynamic function in chemistry that, based on the number of possible configurations for a given system or process, measures the randomness and disorder of molecules in that system or process.
Muhammad Usman Ghani, Shahbaz Ali, Muhammad Imran, Hanen Karamti, Faisal Sultan, Musawa Yahya Almusawa   +5 more
doaj   +1 more source

GTI-space : the space of generalized topological indices [PDF]

, 2008
A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way.
A.R Matamala, A.R Matamala, A.T Balaban, Adelio R. Matamala, B Zhou, D. Plavšić, D.J Klein, D.J Klein, D.J Klein, E Estrada, E Estrada, E. Estrada, E. Estrada, E. Estrada, E. Estrada, E. Estrada, Ernesto Estrada, G.G Cash, H Wiener, H.P Schultz, H.P Schultz, I Gutman, I Gutman, I Gutman, I Gutman, J. Gálvez, J. Gálvez, J.R Votano, M. Randić, M. Randić, O Ivanciuc, R Todeschini, R.F Brown, W.R. Müller, Z. Mihalić   +34 more
core   +1 more source

Eccentricity based topological indices of siloxane and POPAM dendrimers

Main Group Metal Chemistry, 2020
A massive of early drug tests indicates that there is some strong inner connections among the bio-medical and pharmacology properties of nanostar dendrimers and their molecular structures.
Iqbal Muhammad Azhar, Imran Muhammad, Zaighum Muhammad Asad   +2 more
doaj   +1 more source

QSAR studies on Withanolide analogs for anticancer activity [PDF]

, 2011
Withanolides are a group of pharmacologically active compounds present in most prodigal amounts in roots and leaves of Withania somnifera (Indian ginseng), one of the most important medicinal plants of Indian systems of medicine.
Dharmendra Kumar Yadav, Feroz Khan, Rajender S. Sangwan   +2 more
core   +2 more sources

A new set of molecular descriptors [PDF]

Acta Crystallographica Section B Structural Science, 2002
A new set of criteria for quantitative analysis of molecular interactions is proposed, which is based on the conceptions of atomic and molecular Voronoi–Dirichlet polyhedra. It is shown that the calculation of solid angles of ligands and complexes as a whole allows one to estimate screening effects and the probability of forming intra- and intercomplex
O A, Blatova, V A, Blatov, V N, Serezhkin   +2 more
openaire   +2 more sources

Scalable Similarity Search for Molecular Descriptors

, 2017
Similarity search over chemical compound databases is a fundamental task in the discovery and design of novel drug-like molecules. Such databases often encode molecules as non-negative integer vectors, called molecular descriptors, which represent rich ...
A Leach, AM Bender, B Chen, D Vida, J Chen, M Keiser, M Kotera, M Kotera, R Nasr, R Sawada, R Todeschini, TG Kristensen   +11 more
core   +1 more source