Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets
Frontiers in Chemistry, 2022 The screening of compounds for ADME-Tox targets plays an important role in drug design. QSPR models can increase the speed of these specific tasks, although the performance of the models highly depends on several factors, such as the applied molecular ...
Álmos Orosz +2 more
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A single molecular descriptor to predict solution behavior of therapeutic antibodies. [PDF]
Sci Adv, 2020 Colloidal interactions in dilute solution singularly enable selection of well-behaved antibodies during drug discovery. Despite the therapeutic success of monoclonal antibodies (mAbs), early identification of developable mAb drug candidates with optimal ...
Kingsbury JS +10 more
europepmc +2 more sources
Sigma profiles in deep learning: towards a universal molecular descriptor
Chemical Communications, 2022 This work showcases the remarkable ability of sigma profiles to function as molecular descriptors in deep learning. The sigma profiles of 1432 compounds are used to train convolutional neural networks that accurately correlate and predict a wide range of
Dinis O. Abranches +3 more
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Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR. [PDF]
Mol Inform, 2019 QSAR/QSPR (quantitative structure‐activity/property relationship) modeling has been a prevalent approach in various, overlapping sub‐fields of computational, medicinal and environmental chemistry for decades.
Rácz A, Bajusz D, Héberger K.
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Untargeted Molecular Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility-Mass Spectrometry. [PDF]
Anal Chem, 2018 In this work, we established a collision cross section (CCS) library of primary metabolites based on analytical standards in the Mass Spectrometry Metabolite Library of Standards (MSMLS) using a commercially available ion mobility-mass spectrometer (IM ...
Nichols CM +8 more
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Notes on quantitative structure‐properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor [PDF]
Journal of Computational Chemistry, 2009 Ramon Carbó‐Dorca, Ana Gallegos
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ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation. [PDF]
J Cheminform, 2015 Background Molecular descriptors and fingerprints have been routinely used in QSAR/SAR analysis, virtual drug screening, compound search/ranking, drug ADME/T prediction and other drug discovery processes.
Dong J +9 more
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Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors. [PDF]
PLoS ONE, 2011 Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and properties.
Quan Wang +7 more
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Pharmaceutics, 2021 Successful drug administration to the central nervous system requires accurate adjustment of the drugs’ molecular properties. Therefore, structure-derived descriptors of potential brain therapeutic agents are essential for an early evaluation of ...
Armin Sebastian Guntner +3 more
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Relationship between the bioavailability and molecular properties of angiotensin II receptor antagonists [PDF]
Archives of Biological Sciences, 2016 In the present study, we investigated the relationships between several molecular properties and bioavailability data for seven of the most commonly prescribed angiotensin II receptor antagonists (also known as angiotensin II receptor blockers ...
Trbojević Jovana B. +4 more
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