Results 21 to 30 of about 3,342,969 (292)

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo, Tim Geppert, Schneider, Petra, Gisbert Schneider, Wang, Quan, Matthias Rupp, Kerstin Birod, Birod, Kerstin, Schneider Petra, Quan Wang, Birod Kerstin, Schneider, Gisbert, Petra Schneider, Rupp, Matthias, Wang Quan, Angioni Carlo, Rupp Matthias, Geppert, Tim, Angioni, Carlo Federico, Geppert Tim, Grösch Sabine, Grösch, Sabine, Carlo Angioni, Schneider, Gisbert (Prof. Dr.), Sabine Grösch, Schneider Gisbert   +25 more
core   +2 more sources

Predicting reversed-phase liquid chromatographic retention times of pesticides by deep neural networks

Heliyon, 2021
To be able to predict reversed phase liquid chromatographic (RPLC) retention times of contaminants is an asset in order to solve food contamination issues.
Julien Parinet
doaj   +1 more source

Predicting olfactory receptor neuron responses from odorant structure [PDF]

, 2007
Background Olfactory receptors work at the interface between the chemical world of volatile molecules and the perception of scent in the brain. Their main purpose is to translate chemical space into information that can be processed by neural circuits ...
De Bruyne, Marien, de Bruyne Marien, Melanie Hähnel (16193975), Marien de Bruyne (170456), Hähnel, Melanie, Michael Schmuker (4736406), Schmuker Michael, Schneider, Gisbert (Prof. Dr.), Schmuker, Michael, Gisbert Schneider (17096), Hähnel Melanie, Schneider Gisbert   +11 more
core   +1 more source

Key Molecular Descriptors Distinguishing Between Synthetic and Natural Products [PDF]

, 2023
The classification of natural products (NPs) from synthetic molecules (SMs) through machine learning techniques creates knowledge of differentiating features and therefore an impetus for possible research in natural product-based drug design.
Manav, Bhargava, Edward, Njoo, Robert, Downing, Avirral, Agarwal, Edwin, Li, Anya, Iyer, Niranjana, Sankar, Nathaniel, Thomas, Sweekrit, Bhatnagar, Ritam, Nandi, Spencer, Ye   +10 more
core   +2 more sources

Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants [PDF]

, 2022
Molecular simulations have been extensively employed to accelerate biocatalytic discoveries. Enzyme functional descriptors derived from molecular simulations have been leveraged to guide the search for beneficial enzyme mutants. However, the ideal active-
Zhongyue, Yang, Sebastian L., Stull, Qianzhen, Shao, Yaoyukun, Jiang   +3 more
core   +2 more sources

Relationship between the bioavailability and molecular properties of angiotensin II receptor antagonists [PDF]

Archives of Biological Sciences, 2016
In the present study, we investigated the relationships between several molecular properties and bioavailability data for seven of the most commonly prescribed angiotensin II receptor antagonists (also known as angiotensin II receptor blockers ...
Trbojević Jovana B., Odović Jadranka V., Trbojević-Stanković Jasna B., Nešić Dejan M., Jelić Ratomir M.   +4 more
doaj   +1 more source

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 ...
A.-Hassan Meniai, Saci Nacef, Nacef, Saci, Vincent Gerbaud, Thierry Talou, Pascal Floquet, Korichi, Mourad, Talou, Thierry, Floquet, Pascal, Gerbaud, Vincent, Meniai, A.-Hassan, Mourad Korichi   +11 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

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

Chemical bond overlap descriptors from multiconfiguration wavefunctions [PDF]

, 2023
Chemical bonds are fundamental in chemistry, serving as the foundation for understanding molecular properties. Over time, various theories and descriptors have evolved to characterize these bonds since the inception of quantum mechanics.
Carlos, Santos-Jr, Renaldo, Moura Jr.
core   +2 more sources