Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors. [PDF]
Int J Mol Sci, 2021 Water activity is a key factor in the development of pharmaceutical, cosmetic, and food products. In aqueous solutions of nonelectrolytes, the Norrish model provides a simple and effective way to evaluate this quantity.
Zuorro A.
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Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptors [PDF]
International Journal of Quantum Chemistry, 2020 This work investigates possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods for the prediction of standard enthalpy of formation (Δ_f H^o) through the use of artificial neural network (ANN) with molecular descriptors.
Zhongyu Wan, Quan de Wang, Jinhu Liang
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Special Issue on Flexible Molecular Descriptors [PDF]
Molecules, 2004 n ...
Eduardo A. Castro, Andrey A. Toropov
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Using molecular descriptors for assisted screening of heterologous competitive antigens to improve the sensitivity of ELISA for detection of enrofloxacin in raw milk [PDF]
Journal of Dairy Science, 2019 The use of the heterologous competitive strategy has become a vital method to improve the sensitivity of ELISA. In this work, we prepared an anti-enrofloxacin (ENR) mAb with ENR-bovine serum albumin (BSA) as immunogen.
Song Hu +7 more
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Mordred: a molecular descriptor calculator [PDF]
Journal of Cheminformatics, 2018 Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed.
Hirotomo Moriwaki +3 more
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Principal Component Analysis (PCA) of Molecular Descriptors for Improving Permeation through the Blood-Brain Barrier of Quercetin Analogues. [PDF]
Int J Mol Sci, 2023 Pavlović N +6 more
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Molecular descriptors of benzenoid systems
Química Nova, 2016 Molecular descriptors are being widely used in QSAR/QSPR studies in chemistry and drug designing as well as modeling of compounds. Different topological descriptors have been formulated to investigate the physio chemical properties and chemical ...
Nazeran Idrees +4 more
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Machine learning and molecular descriptors enable rational solvent selection in asymmetric catalysis. [PDF]
Chem Sci, 2019 Rational solvent selection remains a significant challenge in process development.
Amar Y +4 more
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BMC Genomics, 2018 Background Antimicrobial peptides are a promising alternative for combating pathogens resistant to conventional antibiotics. Computer-assisted peptide discovery strategies are necessary to automatically assess a significant amount of data by generating ...
Jesus A. Beltran +2 more
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Predicting rejection of emerging contaminants through RO membrane filtration based on ANN-QSAR modeling approach: trends in molecular descriptors and structures towards rejections. [PDF]
RSC Adv, 2023 Mousavi SL, Sajjadi SM.
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