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
doaj +7 more sources
Utilizing Molecular Descriptor Importance to Enhance Endpoint Predictions [PDF]
ToxicsQuantitative structure–activity relationship (QSAR) models are essential for predicting endpoints that are otherwise challenging to estimate using other in silico approaches.
Benjamin Bajželj +2 more
doaj +4 more sources
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
doaj +3 more sources
Ensemble Learning, Deep Learning-Based and Molecular Descriptor-Based Quantitative Structure–Activity Relationships [PDF]
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
doaj +2 more sources
Carboxylate-Ligand-Based Coordination Polymers and Metal Complexes: From Structural Diversity and Supramolecular Descriptors to Function-Oriented Design [PDF]
MoleculesCarboxylate-ligand-based coordination polymers and metal complexes form structurally adaptable crystalline systems, spanning discrete complexes, one-dimensional chains, two-dimensional layers, three-dimensional frameworks, and MOF-like architectures ...
Xiangjun Kong, Xia Wang, Xishi Tai
doaj +2 more sources
Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR. [PDF]
Mol Inform, 2019 Rácz A, Bajusz D, Héberger K.
europepmc +2 more sources
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source