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In-silico activity prediction and docking studies of some flavonol derivatives as anti-prostate cancer agents based on Monte Carlo optimization
The QSAR models are employed to predict the anti-proliferative activity of 81 derivatives of flavonol against prostate cancer using the Monte Carlo...
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Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling
The rapid increase of publicly available chemical structures and associated experimental data presents a valuable opportunity to build robust QSAR...
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Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT
Deep neural networks can directly learn from chemical structures without extensive, user-driven selection of descriptors in order to predict...
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QSRR models for predicting the retention indices of VOCs in different datasets using an efficient variable selection method coupled with artificial neural network modeling: ANN-based QSPR modeling
A combination of the smoothly clipped absolute deviation (SCAD) method and the artificial neural network (ANN) was utilized as a novel methodology...
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Improving VAE based molecular representations for compound property prediction
Collecting labeled data for many important tasks in chemoinformatics is time consuming and requires expensive experiments. In recent years, machine...
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Using the vector of the ideality of correlation to simulate the zeta potential of nanoparticles under different experimental conditions, represented by quasi-SMILES
The modified version of quasi-SMILES is studied. Unlike the previous ones, the new version allows building codes of experimental conditions in a...
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Support Vector Models-Based Quantitative Structure–Retention Relationship (QSRR) in the Development and Validation of RP-HPLC Method for Multi-component Analysis of Anti-diabetic Drugs
This work emphasized the use of the quantitative structure–retention relationship (QSRR) approach in the prediction retention time of anti-diabetic...
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Prediction of control temperature and emergency temperature of monadic/binary aromatic nitro compounds by quantitative structure-property relationship: correlation study of self-accelerating decomposition temperature in thermal hazard assessment
ContextThe thermal hazard of reactions caused by the structural instability of aromatic nitro compounds is a major concern in the field of chemical...
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The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments
Recently, the retention time of pesticides has been considered an informative indicator of the ecological quality of pesticides. Two new...
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QSTR based on Monte Carlo approach using SMILES and graph features for toxicity toward Tetrahymena pyriformis
Tetrahymena pyriformis, due to the direct contact its cells have with the outside environment, is attractive for assessing environmental toxicant...
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Predicting Pharmacological and Toxicological Activity of Heterocyclic Compounds Using QSAR and Molecular Modeling
Heterocyclic compounds are important as drugs, toxicants, and agrochemicals. In this review, we report the QSAR modeling of pharmacological...
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FP-ADMET: a compendium of fingerprint-based ADMET prediction models
MotivationThe absorption, distribution, metabolism, excretion, and toxicity (ADMET) of drugs plays a key role in determining which among the...
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Quasi-SMILES-Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites
The traditional method for creating conductive polymer compositesConductive polymer composites (CPCs) involves mixing carbon black, metal powder, or...
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Could QSOR Modelling and Machine Learning Techniques Be Useful to Predict Wine Aroma?
AbstractFood informatics is having an increasing impact on the food industry and improving the quality of end products, as well as the efficiency of...
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Correlation between the Onset Temperature and Molecular Descriptors of Organic Peroxides
AbstractQSPR modeling has been performed on 38 organic peroxides against onset temperature. The molecular structures were optimized and frequencies...
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A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls
Quantitative structure–property relationship (QSPR) of various chlorine substituted biphenyl systems on the basis of linear and multi-linear...
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Investigations of Entropy Double & Strong Double Graph of Silicon Carbide
Silicon carbide is a captivating semiconductor material for electrical and electro-optical applications requiring high temperatures. Silicon carbide...
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Localization-Delocalization Matrices Analysis for Corrosion Inhibition
In this chapter, three case studies will be presented illustrating how to use electron localization-delocalization matrices (LDMs) analysis in the...
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Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs
In this research, medications used for treating heart disease, specifically focusing on calcium channel blockers, were analyzed. A computer-based...
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Influence of Chemical Structure of Molecules on Blood–Brain Barrier Permeability on the Pampa Model
2D PLS QSPR models for analyzing substance permeability across the blood-brain barrier (BBB) using PAMPA (artificial membrane permeability assay) are...
