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 +6 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 +3 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
Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets [PDF]
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 +2 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 +2 more sources
HATS5m as an Example of GETAWAY Molecular Descriptor in Assessing the Similarity/Diversity of the Structural Features of 4-Thiazolidinone. [PDF]
Int J Mol Sci, 2022 Among the various methods for drug design, the approach using molecular descriptors for quantitative structure–activity relationships (QSAR) bears promise for the prediction of innovative molecular structures with bespoke pharmacological activity ...
Zapadka M, Dekowski P, Kupcewicz B.
europepmc +2 more sources
Stereo signature molecular descriptor.
Journal of Chemical Information and Modeling, 2013 We present an algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is
Carlsson, Lars +2 more
core +5 more sources
On Molecular Descriptors of Carbon Nanocones [PDF]
Biomolecules, 2018 Many degree-based topological indices can be obtained from the closed-off M-polynomial of a carbon nanocone. These topological indices are numerical parameters that are associated with a structure and, in combination, determine the properties of the carbon nanocone.
Waqas Nazeer +4 more
openaire +5 more sources
BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR
Molecules, 2012 Stereochemistry is an important determinant of a molecule’s biological activity. Stereoisomers can have different degrees of efficacy or even opposing effects when interacting with a target protein.
Mariusz Butkiewicz +3 more
doaj +2 more sources
Analysis of molecular and (di)atomic dual-descriptor functions and matrices [PDF]
Journal of Molecular Modeling, 2017 In this work, the dual-descriptor is studied in matrix form f((2))(r, r') and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values.
Diego R Alcoba +2 more
exaly +2 more sources