Results 41 to 50 of about 73,727 (214)
BMC Chemistry, 2023 The application of QSAR analysis dates back a half-century ago and is currently continuously employed in any rational drug design. The multi-dimensional QSAR modeling can be a promising tool for researchers to develop reliable predictive QSAR models for ...
Babak Sokouti, Maryam Hamzeh-Mivehroud
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Advanced Science, EarlyView.Conventional excited‐state proton transfer (ESPT) theories explain the kinetics of fluorescent photoacids, but face challenges for weakly or nonfluorescent ones. This missing link is bridged by making and dissecting series of green fluorescent protein chromophore derivatives with varied photoacidities via strategic substitutions. Structure‐photoacidity
Cheng Chen +3 more
wiley +1 more source
Фармакокинетика и Фармакодинамика, 2019 Predict of anxiolytic activity and affinity for the translocator protein (TSPO), compounds in the 1-arylpyrrolo[1,2-a]pyrazine-3-carboxamide series by QSAR (Quantitative structure-activity relationship) and molecular docking was carried out.
N. M. Baraboshkin +2 more
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Jurnal Kimia Sains dan Aplikasi, 2023 Cancer is a disease with fatal consequences; thus, searching for innovative compounds with anticancer properties remains an active pursuit. One of the highly promising candidates is a compound derived from 3-thiocyanato-1H-indoles. However, the number of
Ponco Iswanto +5 more
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A bibliometric analysis of the Journal of Molecular Graphics and Modelling [PDF]
, 2007 This paper reviews the articles published in Volumes 2-24 of the Journal of Molecular Graphics and Modelling (formerly the Journal of Molecular Graphics), focusing on the changes that have occurred in the subject over the years, and on the most ...
Behrens +21 more
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Advanced Energy Materials, EarlyView.This perspective highlights how machine learning accelerates sustainable energy materials discovery by integrating quantum‐accurate interatomic potentials with property prediction frameworks. The evolution from statistical methods to physics‐informed neural networks is examined, showcasing applications across batteries, catalysts, and photovoltaics ...
Kwang S. Kim
wiley +1 more source
Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals [PDF]
, 2010 Adiabatic ionization energy (AIE) calculations were performed at the AM1, PM3, PM6, PDDG, HF/QZVP, and B3LYP/QZVP levels of theory on 722 atmospherically relevant organic compounds with available experimental rate constants for atmospheric reactions with
Kaya Forest, Sierra Rayne
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AIChE Journal, EarlyView.Abstract CO2 solubility in deep eutectic solvent (DES) is a critical property to indicate the competence of using DESs for carbon capture. This work presents a systematic screening framework with computational and experimental procedures to identify the promising ammonium‐based DESs for CO2 absorption.
Hao Qin +3 more
wiley +1 more source
Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]
, 2013 A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Bertinetto, Carlo +3 more
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Benchmarking the SPARC software program for estimating solubilities of naphthalene and anthracene in organic solvents [PDF]
, 2011 The SPARC software program was benchmarked for calculating the solubilities of two representative polyaromatic hydrocarbons (PAHs), naphthalene and anthracene, in a range of organic solvents at various temperatures.
Kaya Forest, Sierra Rayne
core +2 more sources