The EVA spectral descriptor [PDF]
, 2000 The EVA descriptor is derived from fundamental IR- and Raman range molecular vibrational frequencies. EVA is sensitive to 3D structure but has an advantage over field-based 3D-QSAR methods inasmuch as it is invariant to both translation and rotation of ...
Turner, D.B., Willett, P.
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A QSTR-Based Expert System to Predict Sweetness of Molecules
Frontiers in Chemistry, 2017 This work describes a novel approach based on advanced molecular similarity to predict the sweetness of chemicals. The proposed Quantitative Structure-Taste Relationship (QSTR) model is an expert system developed keeping in mind the five principles ...
Cristian Rojas +7 more
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Inductive queries for a drug designing robot scientist [PDF]
, 2010 It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that ...
A. Lingas +10 more
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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 +5 more
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QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
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Determining the Aggregation Number of Anionic Surfactants based on Conductivity Method: Employing QSAR-ANN Modelling Techniques for Predicting the aggregation number of surfactants [PDF]
شیمی کاربردی روز, 2022 In this study, a new modeling method using QSAR model and artificial neural network is used to predict the aggregation number of some anionic surfactants in aqueous solution at 25 °C.
behnaz abdous +2 more
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Evaluation of the EVA Descriptor for QSAR Studies: 3. The use of a Genetic Algorithm to Search for Models with Enhanced Predictive Properties (EVA_GA) [PDF]
, 2000 The EVA structural descriptor, based upon calculated fundamental molecular vibrational frequencies, has proved to be an effective descriptor for both QSAR and database similarity calculations.
Turner, D.B., Willett, P.
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Molecules, 2015 Herpes simplex virus infections have been described in the medical literature for centuries, yet the the drugs available nowadays for therapy are largely ineffective and low oral bioavailability plays an important role on the inefficacy of the treatments.
Juliana F. R. Mello +10 more
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Substitued (E)-β-(benzoyl)acrylic acids suppressed survival of neoplastic human hela cells [PDF]
Journal of the Serbian Chemical Society, 1999 The bacteriostatic activity of some of alkyl substituted (E)-β-(benzoyl)acrylic acids was shown earlier. The aim of this study was to investigate the antiproliferative action of 19 alkyl-, or halogeno-, or methoxy-, or acetamido-substituted (E ...
Juranić Z. +5 more
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Acidity of HOCN, HSCN, HNCO, HNCS: A treatment from the viewpoint of ab initio approach [PDF]
Journal of the Serbian Chemical Society, 2005 The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels.
Pankratov Alexei N., Khmelev Sergei S.
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