Results 41 to 50 of about 74,344 (325)

Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity

Hittite Journal of Science and Engineering, 2020
Semi-empirical calculations were employed to understand the effects of introducing promoters such as molybdenum (Mo) and tungsten (W) on chromium (III) oxide catalyst for the dehydrogenation of propane into propylene.
Oyegoke Toyese, Fadimatu Dabai, Adamu Uzairu, Baba Jibril   +3 more
doaj   +1 more source

Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]

, 2019
© 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria, Hoffman, Ewelina, Hutter, Victoria, Pecoraro, Beatrice, Traynor, Matthew, Tutone, Marco   +5 more
core   +2 more sources

Supplementary Material for Estimation of the volume of distribution of some pharmacologically important compounds from their structural descriptor [PDF]

Journal of the Serbian Chemical Society, 2011
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MOHAMMAD H. FATEMI and ZAHRA GHORBANNEZHAD
doaj  

Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method [PDF]

, 2009
Ward's method is extensively used for clustering chemical structures represented by 2D fingerprints. This paper compares Ward clusterings of 14 datasets (containing between 278 and 4332 molecules) with those obtained using the Szekely–Rizzo clustering ...
Bureau, R., Mueller, C., Varin, T., Willett, P.   +3 more
core   +1 more source

A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem

Journal of Cheminformatics, 2009
Background The inverse-QSAR problem seeks to find a new molecular descriptor from which one can recover the structure of a molecule that possess a desired activity or property.
Wong William WL, Burkowski Forbes J
doaj   +1 more source

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 Federico, Birod, Kerstin, Geppert, Tim, Grösch, Sabine, Rupp, Matthias, Schneider, Gisbert (Prof. Dr.), Schneider, Petra, Wang, Quan   +7 more
core  

Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus [PDF]

, 2018
Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against ...
Andrew V Stachulski, Brian M Eklov, Chandrakala Pidathala, Eleanor C Row, Giuseppe Belardo, J Edward Semple, Jean-Francois Rossignol, La Frazia S, M Gabriella Santoro, Mazhar Iqbal, Neil G Berry, Paul M O'Neill, Podlogar BL, Rossignol JF, Rossignol JF, Sara Piacentini, Sarah A Allman, Simone La Frazia   +17 more
core   +1 more source

Pazopanib Combined With Vincristine and Irinotecan in Relapsed Wilms Tumor: Encouraging Outcomes in a Heavily Pretreated Pediatric Cohort

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background While Wilms tumor (WT) typically has a favorable prognosis, relapsed cases—especially those with high‐risk histology—remain therapeutically challenging after intensive frontline therapy. The combination of vincristine and irinotecan has demonstrated activity in pediatric solid tumors, and pazopanib, a multi‐targeted tyrosine kinase ...
Maria Debora De Pasquale, Alessandro Crocoli, Giuseppe Maria Milano, Pierluigi Di Paolo, Francesca Diomedi Camassei, Ida Russo, Annalisa Serra   +6 more
wiley   +1 more source

BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR

Molecules, 2012
Stereochemistry is an important determinant of a molecule’s biological activity. Stereoisomers can have different degrees of efficacy or even opposing effects when interacting with a target protein.
Mariusz Butkiewicz, Jens Meiler, Edward W. Lowe, Gregory Sliwoski   +3 more
doaj   +1 more source

Machine learning prediction on intermetallic compounds with implemented virtual-center-atom structural descriptor

Science and Technology of Advanced Materials: Methods, 2022
A virtual-center-atom (VCA) structural descriptor was proposed to construct machine learning potentials which can be applied in studying alloy materials.
Zhenwei Li, Junjie Wang
doaj   +1 more source