Computational Approaches to Discover Novel Natural Compounds for SARS‐CoV‐2 Therapeutics
Sign Up to like & getrecommendations! Published in 2021 at "ChemistryOpen"
DOI: 10.1002/open.202000332
Abstract: Abstract Scientists all over the world are facing a challenging task of finding effective therapeutics for the coronavirus disease (COVID‐19). One of the fastest ways of finding putative drug candidates is the use of computational… read more here.
Keywords: natural compounds; discover novel; drug; approaches discover ... See more keywords
Computational Approaches for De Novo Drug Design: Past, Present, and Future
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-0826-5_6
Abstract: Drug discovery is time- and resource-consuming. To this end, computational approaches that are applied in de novo drug design play an important role to improve the efficiency and decrease costs to develop novel drugs. Over… read more here.
Keywords: future; drug design; novo drug; drug ... See more keywords
Editorial: bridging the gap with computational and translational psychopharmacology
Sign Up to like & getrecommendations! Published in 2019 at "Psychopharmacology"
DOI: 10.1007/s00213-019-05320-1
Abstract: The application of theoretical and computational approaches to the analysis of complex behavior has a rich history in psychology. A shining example of this is the modeling of learning encapsulated elegantly by Rescorla and Wagner… read more here.
Keywords: failure modes; translational psychopharmacology; psychopharmacology; computational translational ... See more keywords
Computational approaches to understanding interaction and development.
Sign Up to like & getrecommendations! Published in 2022 at "Advances in child development and behavior"
DOI: 10.1016/bs.acdb.2021.12.002
Abstract: Audio-visual recording and location tracking produce enormous quantities of digital data with which researchers can document children's everyday interactions in naturalistic settings and assessment contexts. Machine learning and other computational approaches can produce replicable, automated… read more here.
Keywords: development; interaction development; approaches understanding; understanding interaction ... See more keywords
Driven by Pain, Not Gain: Computational Approaches to Aversion-Related Decision Making in Psychiatry
Sign Up to like & getrecommendations! Published in 2020 at "Biological Psychiatry"
DOI: 10.1016/j.biopsych.2019.08.025
Abstract: Although it is well known that "losses loom larger than gains," computational approaches to aversion-related decision making (ARDM) for psychiatric disorders is an underdeveloped area. Computational models of ARDM have been implemented primarily as state-dependent… read more here.
Keywords: aversion related; related decision; approaches aversion; decision making ... See more keywords
The computational approaches of lncRNA identification based on coding potential: Status quo and challenges
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Structural Biotechnology Journal"
DOI: 10.1016/j.csbj.2020.11.030
Abstract: Long noncoding RNAs (lncRNAs) make up a large proportion of transcriptome in eukaryotes, and have been revealed with many regulatory functions in various biological processes. When studying lncRNAs, the first step is to accurately and… read more here.
Keywords: approaches lncrna; lncrna identification; identification based; based coding ... See more keywords
Experimental and computational approaches to unravel microbial community assembly
Sign Up to like & getrecommendations! Published in 2020 at "Computational and structural biotechnology journal"
DOI: 10.1016/j.csbj.2020.11.031
Abstract: Abstract Microbial communities have a preponderant role in the life support processes of our common home planet Earth. These extremely diverse communities drive global biogeochemical cycles, and develop intimate relationships with most multicellular organisms, with… read more here.
Keywords: community; approaches unravel; computational approaches; experimental computational ... See more keywords
Computational Approaches to Modeling Transcription Factor Activity and Gene Regulation.
Sign Up to like & getrecommendations! Published in 2020 at "Trends in biochemical sciences"
DOI: 10.1016/j.tibs.2020.09.005
Abstract: *Correspondence: [email protected] (C.A. Meyer). The Cistrome Data Browser (DB) (www.cistrome.org/db) contains a comprehensive collection of publicly available ChIP-seq, DNase-seq, and ATAC-seq profiles in human and mouse, processed using consistent workflows. Cistrome DB functions help investigators… read more here.
Keywords: gene regulation; modeling transcription; approaches modeling; gene ... See more keywords
Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.2c00704
Abstract: While a complete understanding of organic semiconductor (OSC) design principles remains elusive, computational methods─ranging from techniques based in classical and quantum mechanics to more recent data-enabled models─can complement experimental observations and provide deep physicochemical insights… read more here.
Keywords: computational approaches; semiconductors chemical; approaches organic; chemical physical ... See more keywords
An Insight on the Gold(I) Affinity of golB Protein via Multilevel Computational Approaches.
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b01604
Abstract: Several bacterial species have evolutionary developed protein systems specialized in the control of intracellular gold ion concentration. In order to prevent the detrimental consequences that may be induced even at very low concentrations, bacteria such… read more here.
Keywords: protein; multilevel computational; affinity; golb ... See more keywords
Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches.
Sign Up to like & getrecommendations! Published in 2019 at "Molecular pharmaceutics"
DOI: 10.1021/acs.molpharmaceut.8b01214
Abstract: Ketamine is analgesic at anesthetic and subanesthetic doses, and it has been used recently to treat depression. Biotransformation mediates ketamine effects, influencing both systemic elimination and bioactivation. CYP2B6 is the major catalyst of hepatic ketamine… read more here.
Keywords: metabolism; halogen substitution; ketamine analogs; computational approaches ... See more keywords