Results 31 to 40 of about 3,534 (150)
Molecules, 2022 Given the observable toxicity of lithium carbonate, neuropharmacology requires effective and non-toxic lithium salts. In particular, these salts can be employed as neuroprotective agents since lithium ions demonstrate neuroprotective properties through ...
Ivan Yu. Torshin +6 more
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Chemoinformatics in drug development [PDF]
Journal of Cheminformatics, 2012 It would be unimaginable to prosecute a drug discovery program without applying appropriate chemoinformatics analyses. In recent years a focus on target affinity and activity has been complemented by techniques to address physico-chemical properties such as lipophilicity and solubility, biological properties such as absorption, distribution, metabolism,
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Application of Information—Theoretic Concepts in Chemoinformatics
Information, 2010 The use of computational methodologies for chemical database mining and molecular similarity searching or structure-activity relationship analysis has become an integral part of modern chemical and pharmaceutical research.
Jürgen Bajorath +2 more
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Evaluating High-Variance Leaves as Uncertainty Measure for Random Forest Regression
Molecules, 2021 Uncertainty measures estimate the reliability of a predictive model. Especially in the field of molecular property prediction as part of drug design, model reliability is crucial.
Thomas-Martin Dutschmann, Knut Baumann
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Фармакоэкономика, 2020 Introduction. The pharmaceutical drugs used in the treatment of osteoarthritis (OA) differ not only in the mechanisms of anti-inflammatory action but also in the effects on the human microbiome.Purpose.
O. A. Gromova +3 more
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Monte Carlo Method and GA-MLR-Based QSAR Modeling of NS5A Inhibitors against the Hepatitis C Virus
Molecules, 2022 Hepatitis C virus (HCV) is a serious disease that threatens human health. Despite consistent efforts to inhibit the virus, it has infected more than 58 million people, with 300,000 deaths per year. The HCV nonstructural protein NS5A plays a critical role
Wissal Liman +7 more
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Designing RNA sequencing experiments: A practical guide to reproducible gene expression analysis
Computational and Structural Biotechnology JournalRNA sequencing (RNA-seq) has become a cornerstone of modern biotechnology, offering a comprehensive and high-resolution view of gene expression that enables the discovery of novel transcripts across diverse biological systems.
Kamil Antoszewski +3 more
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Empirical charges for chemoinformatics applications [PDF]
Journal of Cheminformatics, 2014 Partial atomic charges describe the distribution of electron density in a molecule, and therefore they provide clues regarding the chemical behaviour of molecules. Atomic charges are frequently used in molecular modelling applications such as molecular dynamics, docking, conformational searches, binding site prediction, etc.
Tomás Bouchal +6 more
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Aspects of Molecular MedicineCholangiocarcinoma (CCA) is a rare but aggressive cancer affecting the bile duct, with limited treatment options and a poor prognosis. This study employed a machine learning algorithm and molecular docking using Maestro to screen 215,925 compounds from ...
Samuel Aduramurewa Osunnaya +12 more
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Journal of Cheminformatics, 2018 Simplified Particle Input ConnEction Specification (SPICES) is a particle-based molecular structure representation derived from straightforward simplifications of the atom-based SMILES line notation.
Karina van den Broek +5 more
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