Results 41 to 50 of about 24,906 (269)
Journal of Physical Chemistry B, 2023 Ionic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others.
Karol Baran, A. Kloskowski
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European Journal of Medicinal Chemistry Reports, 2022 Hypoxia is the prime component of tumor microenvironment that plays a pivotal role in cancer progression. Nitroaromatic compounds are known to enhance the sensitivity of hypoxic cells to ionizing radiation.
Priyanka De, Kunal Roy
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Digital Discovery, 2023 We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations.
Hassan Harb +6 more
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Exploring the Substrate Specificity of a Sugar Transporter with Biosensors and Cheminformatics
ACS Synthetic Biology, 2023 Sugars will eventually be exported transporters (SWEETs) are conserved sugar transporters that play crucial roles in plant physiology and biotechnology. The genomes of flowering plants typically encode about 20 SWEET paralogs that can be classified into ...
Jihyun Park +3 more
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PocketGraph : graph representation of binding site volumes [PDF]
, 2009 The representation of small molecules as molecular graphs is a common technique in various fields of cheminformatics. This approach employs abstract descriptions of topology and properties for rapid analyses and comparison.
Kriegl, Jan M. +2 more
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Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry. [PDF]
MoleculesOlosunde A, Hu X.
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5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6- (3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one [PDF]
, 2018 Natural and semi-synthetic compounds are being studied as novel phosphodiesterase 5 (PDE5) inhibitors for the treatment of erectile dysfunction, pulmonary hypertension, and lower urinary symptoms.
Ongaro, Alberto +2 more
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The VEGA suite of programs: an versatile platform for cheminformatics and drug design projects
Bioinform., 2020 The purpose of the article is to offer an overview of the latest release of the VEGA suite of programs. This software has been constantly developed and freely released during the last 20 years and has now reached a significant diffusion and technology ...
A. Pedretti +4 more
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Exploring the Chemical Space of CYP17A1 Inhibitors Using Cheminformatics and Machine Learning
Molecules, 2023 Cytochrome P450 17A1 (CYP17A1) is one of the key enzymes in steroidogenesis that produces dehydroepiandrosterone (DHEA) from cholesterol. Abnormal DHEA production may lead to the progression of severe diseases, such as prostatic and breast cancers. Thus,
Tianshi Yu +7 more
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Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows [PDF]
, 2017 We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot
A Goncearenco +44 more
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