ScaffComb: A Phenotype-Based Framework for Drug Combination Virtual Screening in Large-Scale Chemical Datasets.
Sign Up to like & getrecommendations! Published in 2021 at "Advanced science"
DOI: 10.1002/advs.202102092
Abstract: Combinational therapy is used for a long time in cancer treatment to overcome drug resistance related to monotherapy. Increased pharmacological data and the rapid development of deep learning methods have enabled the construction of models… read more here.
Keywords: large scale; virtual screening; drug; phenotype based ... See more keywords
Virtual Screening for Organic Solar Cells and Light Emitting Diodes
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DOI: 10.1002/advs.202200825
Abstract: The field of organic semiconductors is multifaceted and the potentially suitable molecular compounds are very diverse. Representative examples include discotic liquid crystals, dye‐sensitized solar cells, conjugated polymers, and graphene‐based low‐dimensional materials. This huge variety not… read more here.
Keywords: organic solar; cells light; virtual screening; solar cells ... See more keywords
SCORCH2: A Generalized Heterogeneous Consensus Model for High‐Enrichment Interaction‐Based Virtual Screening
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Science"
DOI: 10.1002/advs.202508318
Abstract: The discovery of effective therapeutics remains a complex, costly, and time‐consuming endeavor, characterized by high failure rates and significant resource investments. A central bottleneck in early‐stage drug discovery is identifying suitable hit compounds with moderate… read more here.
Keywords: virtual screening; scorch2 generalized; model; interaction ... See more keywords
Discovery of potent CSK inhibitors through integrated virtual screening and molecular dynamic simulation
Sign Up to like & getrecommendations! Published in 2024 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202400066
Abstract: Oncogenic overexpression or activation of C‐terminal Src kinase (CSK) has been shown to play an important role in triple‐negative breast cancer (TNBC) progression, including tumor initiation, growth, metastasis, drug resistance. This revelation has pivoted the… read more here.
Keywords: potent csk; discovery; virtual screening; csk ... See more keywords
Computational and mutational hotspot analysis of mycobacterial inorganic pyrophosphatase and virtual screening of natural compounds to discover contemporary drug candidates: Trilateral approach that explores its GTPase activity.
Sign Up to like & getrecommendations! Published in 2022 at "Biotechnology and applied biochemistry"
DOI: 10.1002/bab.2381
Abstract: Mycobacterial inorganic pyrophosphatase (Mt-PPa) play essential role in bacterial in vitro and in vivo survival. This family of proteins reacts on inorganic pyrophosphate to release inorganic phosphate and protect bacteria from pyrophosphate toxicity. Rv3628 (Mt-PPa)… read more here.
Keywords: pyrophosphatase; virtual screening; inorganic pyrophosphatase; ppa ... See more keywords
Virtual screening of carboxylic acid reductases for biocatalytic synthesis of 6-aminocaproic acid and 1,6-hexamethylenediamine.
Sign Up to like & getrecommendations! Published in 2023 at "Biotechnology and bioengineering"
DOI: 10.1002/bit.28408
Abstract: The key precursors for nylon synthesis, that is, 6-aminocaproic acid (6-ACA) and 1,6-hexamethylenediamine (HMD), are produced from petroleum-based feedstocks. A sustainable biocatalytic alternative method from bio-based adipic acid has been demonstrated recently. However, the low… read more here.
Keywords: carboxylic acid; synthesis aminocaproic; virtual screening; acid ... See more keywords
Structure‐Based Virtual Screening of LsrK Kinase Inhibitors to Target Quorum Sensing
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DOI: 10.1002/cmdc.201800548
Abstract: In the era of increased antibiotic resistance, targeting enzymes involved in bacterial communication (quorum sensing) represents a new strategy to fight bacterial infections. LsrK is a kinase responsible for the phosphorylation of autoinducer‐2, a signaling… read more here.
Keywords: quorum sensing; lsrk kinase; virtual screening;
Structure‐Based Virtual Screening and in vitro and in vivo Analyses Revealed Potent Methyltransferase G9a Inhibitors as Prospective Anti‐Alzheimer's Agents
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DOI: 10.1002/cmdc.202200002
Abstract: G9a is a lysine methyltransferase able to di‐methylate lysine 9 of histone H3, promoting the repression of genes involved in learning and memory. Novel strategies based on synthesizing epigenetic drugs could regulate gene expression through… read more here.
Keywords: structure; virtual screening; g9a; based virtual ... See more keywords
When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends
Sign Up to like & getrecommendations! Published in 2022 at "Chemmedchem"
DOI: 10.1002/cmdc.202200278
Abstract: The search of antivirals against SARS‐CoV‐2 in available libraries of compounds was initiated as soon as WHO announced that the coronavirus outbreak became a pandemic. That pivotal task has been conducted by both experimental groups… read more here.
Keywords: drugs dealing; inactive drugs; virtual screening; yields inactive ... See more keywords
Virtual Screening and Biological Evaluation of Natural Products as Novel VPS34 Inhibitors that Modulate Autophagy
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DOI: 10.1002/cmdc.202400580
Abstract: VPS34 is a sole member of class III phosphoinositide 3‐kinase involved in endosomal trafficking and autophagosome formation, making it an interesting target for cancer treatment. Here, we investigated 5,774 natural products using structure‐based virtual screening… read more here.
Keywords: virtual screening; inhibitors modulate; natural products; vps34 inhibitors ... See more keywords
Repositioning of Small Molecules through the Inverse Virtual Screening in silico Tool: Case of Benzothiazole-Based Inhibitors of Soluble Epoxide Hydrolase (sEH).
Sign Up to like & getrecommendations! Published in 2024 at "ChemPlusChem"
DOI: 10.1002/cplu.202400234
Abstract: Computational techniques accelerate drug discovery by identifying bioactive compounds for specific targets, optimizing molecules with moderate activity, or facilitating the repositioning of inactive items onto new targets. Among them, the Inverse Virtual Screening (IVS) approach… read more here.
Keywords: soluble epoxide; virtual screening; epoxide hydrolase; benzothiazole based ... See more keywords