ARTICLE
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doi:10.20944/preprints201710.0143.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
cheminformatics; docking simulation; drug repositioning; thiopurine; tyrosinase
Online: 22 October 2017 (14:03:13 CEST)
ARTICLE
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doi:10.20944/preprints201811.0561.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
cheminformatics, drugs, drug-likeness, drug discovery, natural products
Online: 23 November 2018 (13:56:32 CET)
ARTICLE
|
doi:10.20944/preprints202409.0849.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
cheminformatics; water solubility; transformer network; Bayesian optimization
Online: 11 September 2024 (10:35:31 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1882.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
fSP3; drug design; bioavailability; non-systemic drugs; druglikeness; cheminformatics
Online: 29 August 2023 (03:25:53 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1885.v1
Subject:
Chemistry And Materials Science,
Food Chemistry
Keywords:
Cheminformatics; Taste prediction; Machine learning; Deep learning; Molecular feature representation
Online: 29 August 2023 (03:06:30 CEST)
ARTICLE
|
doi:10.20944/preprints202309.0007.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Talaloride A; Talaropeptides A-D; DFT; Conceptual DFT; KID; Cheminformatics; Pharmacokinetics
Online: 1 September 2023 (12:00:13 CEST)
ARTICLE
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Deep learning; artificial intelligence; generative methods; chemical space; neural networks; transformers; attention; cheminformatics
Online: 3 March 2021 (09:34:54 CET)
ARTICLE
|
doi:10.20944/preprints202303.0121.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
bioremediation; bio-degradation; trace pharmaceuticals; acetaminophen/paracetamol; toxicity; biological anti-microbial activity; in silico; cheminformatics
Online: 7 March 2023 (02:35:38 CET)
REVIEW
|
doi:10.20944/preprints202404.0055.v1
Subject:
Computer Science And Mathematics,
Mathematical And Computational Biology
Keywords:
Lead optimization; drug discovery; artificial intelligence; machine learning; deep neural networks; cheminformatics; chemical modifications; drug development
Online: 1 April 2024 (13:35:22 CEST)
REVIEW
|
doi:10.20944/preprints202306.0803.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
QSAR/QSPR; cheminformatics; small-molecules; AI/ML; molecular descriptors; biological activity; SAR; predictive modeling; computational validation
Online: 12 June 2023 (08:56:18 CEST)
ARTICLE
Subject:
Engineering,
Bioengineering
Keywords:
AI; deep-learning; neural-networks; graph neural-networks; cheminformatics; molecular property; machine-learning; computational chemistry; lipophilicity; solubility
Online: 1 October 2021 (14:29:01 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0518.v1
Subject:
Computer Science And Mathematics,
Discrete Mathematics And Combinatorics
Keywords:
COVID19; Chern-Simons Topological; QED (Quantum Electrodynamics); Homeopathic medicine; Water Memory; AI-Quantum computing; Quantum-Inspired Evolutionary Algorithm Predictive Toxicology; QSAR Quantum gates; CS Supergravity Quantum Foam; Cheminformatics artificial intelligence; Phase Data Mining; Machine Learning; Euclid Chemical space exploration; (bosonic) Quantum fields Theory (QFT); Angiotensin Receptor Neprilysin targeted DRVYIHPFX mimetic Holomorphic Ligands; Hidden Entanglement Negativity Translations; Uncertainty Quantum Relationships; Quantum fields theory; Quantum information; HyperGeometric Functions; Chemical Block Systems; Black Hole Paradox Generalizations; SphericalHarmonicY-Supersymmetry breaking foundations; WhittakerM Functions; Hypergeometric1F1 Functions; Turing Machine Learning Ruled Calculations; Avogadro Number’ s oriented Quantum Homeopathy Hidden Entanglement Negativities; Quantum foam; non-commutative geometry; small molecule ligand engineering; prot
Online: 11 March 2024 (03:52:07 CET)