Results 11 to 20 of about 45,213 (243)
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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Collision Cross Section Prediction Based on Machine Learning
Molecules, 2023 Ion mobility-mass spectrometry (IM-MS) is a powerful separation technique providing an additional dimension of separation to support the enhanced separation and characterization of complex components from the tissue metabolome and medicinal herbs.
Xiaohang Li +8 more
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Biomolecules, 2021 Malaria remains by far one of the most threatening and dangerous illnesses caused by the plasmodium falciparum parasite. Chloroquine (CQ) and first-line artemisinin-based combination treatment (ACT) have long been the drug of choice for the treatment and
Medard Edmund Mswahili +4 more
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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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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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Molecules, 2021 The blood-brain barrier (BBB) controls the entry of chemicals from the blood to the brain. Since brain drugs need to penetrate the BBB, rapid and reliable prediction of BBB penetration (BBBP) is helpful for drug development.
Hiroshi Sakiyama +2 more
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Molecules, 2023 A deep learning-based quantitative structure–activity relationship analysis, namely the molecular image-based DeepSNAP–deep learning method, can successfully and automatically capture the spatial and temporal features in an image generated from a three ...
Yasunari Matsuzaka, Yoshihiro Uesawa
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Environment International, 2023 Bioconcentration factor (BCF) is one of the important parameters for developing human health ambient water quality criteria (HHAWQC) for chemical pollutants. Traditional experimental method to obtain BCF is time-consuming and costly.
Jia-Yun Xu +5 more
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