Results 11 to 20 of about 4,458,384 (285)
A study of boosting molecular descriptors with quantum-derived features in prediction of maximum emission wavelengths of chromophores [PDF]
Chemical Data Collections, 2021 The following research assesses the capability of machine learning in predicting maximum emission wavelengths of organic compounds. The predictions are based on molecular descriptors and fingerprints widely applied in cheminformatics. In an effort to further improve accuracy, developed machine learning models were enriched with quantum mechanics ...
Bartłomiej Fliszkiewicz (10714782)
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Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors [PDF]
Journal of Chemical Theory and Computation, 2022 In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine learning. Our focus is on the Coulomb matrix and on the smooth overlap of atomic positions (SOAP).
Stefan Gugler, Markus Reiher
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The Journal of Organic Chemistry, 2003 The current availability of cheap computer power enables the construction of QSARs from modern ab initio quantum chemical data. Multivariate models for three classes of compounds are developed by means of the quantum topological molecular similarity (QTMS) tool, which incorporates descriptors originating from the "Atoms in Molecules" (AIM) theory ...
Chaudry, U. A. +1 more
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MoleculesRadiopharmaceuticals are currently a key tool in cancer diagnosis and therapy. Metal-based radiopharmaceuticals are characterized by a radiometal–chelator moiety linked to a bio-vector that binds the biological target (e.g., a protein overexpressed in a ...
Işılay Öztürk +6 more
doaj +3 more sources
How the parts organize in the whole : a top-downview of molecular descriptors and properties for QSARand drug design [PDF]
, 2008 Sometimes the complexity of a system, or the properties derived from it, do depend neither on the individual characteristics of the components of the system nor on the nature of the physical forces that hold them together.
Estrada, Ernesto +1 more
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Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants [PDF]
, 2022 Molecular simulations have been extensively employed to accelerate biocatalytic discoveries. Enzyme functional descriptors derived from molecular simulations have been leveraged to guide the search for beneficial enzyme mutants. However, the ideal active-
Zhongyue, Yang +3 more
core +2 more sources
Chemical bond overlap descriptors from multiconfiguration wavefunctions [PDF]
, 2023 Chemical bonds are fundamental in chemistry, serving as the foundation for understanding molecular properties. Over time, various theories and descriptors have evolved to characterize these bonds since the inception of quantum mechanics.
Carlos, Santos-Jr, Renaldo, Moura Jr.
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High-accuracy chemical structure restoration from molecular descriptors and its application to chemical design [PDF]
, 2023 Molecular descriptors are essential tools for analyzing compounds in drug discovery, but descriptors have a drawback - it is difficult to reconstruct the original compound using only descriptor data.
Chiaki, Nakamori, Tore, Eriksson
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Medična Informatika ta Inženerìâ, 2016 The aim of the research was to study the basic descriptors of frontier molecular orbitals of 3- aryl (aralkyl) xanthine using semi-empirical quantum- chemical methods and substantiate their impact on the manifestation of anti-radical activity ...
V. P. Ryzhenko +4 more
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Egyptian Journal of Petroleum, 2019 A new synthesized sodium salt of [2Z,2′Z)-4,4′-(1,2-phenylene bis(azanediyl))bis(4-oxobut-2-enoic acid] (CI) is tested as corrosion inhibitor for carbon steel (CS) in 0.5 M H2SO4 solutions via electrochemical techniques.
K.M. Zohdy +3 more
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