docking software openeye fred (OpenEye Scientific Software Inc)
90
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OpenEye Scientific Software Inc
docking software openeye fred
Docking Software Openeye Fred, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/fred+docking+software/docking+software+openeye+fred/pm38768836-170-20-20
Average 90 stars, based on 1 article reviews
Docking Software Openeye Fred, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/fred+docking+software/docking+software+openeye+fred/pm38768836-170-20-20
Average 90 stars, based on 1 article reviews
docking software openeye fred - by Bioz Stars,
2026-09
90/100 stars
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Software:Article Title: Inhibitory Effect of Two Carbonic Anhydrases Inhibitors on the Activity of Major Cytochrome P450 Enzymes. Article Snippet: Background and Objectives Both AW-9A (coumarin derivative) and WES-1 (sulfonamide derivative) were designed and synthesized as potential selective carbonic anhydrase inhibitors and were tested for anticancer activity.. This study was undertaken to investigate their potential inhibitory effects on the major human cytochrome P450 (CYP) drug-metabolizing enzymes.. Methods Specific CYP probe substrates and validated analytical methods were used to measure the activity of the tested CYP enzymes. Article Title: Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-based Pose Scoring and Physical Force Field-based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening Article Snippet: .. We employ the Article Title: Tetrahydrobenzo[h]quinoline derivatives as a novel chemotype for dual antileishmanial-antimalarial activity graced with antitubercular activity: Design, synthesis and biological evaluation. Article Snippet: Derivatives with tetrahydrobenzo[h]quinoline chemotype were synthesized via one-pot reactions and evaluated for their antileishmanial, antimalarial and antitubercular activities.. Based on a structure-guided approach, they were designed to possess antileishmanial activity through antifolate mechanism, via targeting Leishmania major pteridine reductase 1 (Lm-PTR1).. The in vitro antipromastigote and antiamastigote activity are promising for all candidates and superior to the reference miltefosine, in a low or sub micromolar range of activity. Article Title: Comparative evaluation of several docking tools for docking small molecule ligands to DC-SIGN. Article Snippet: Five docking tools, namely AutoDock, FRED, CDOCKER, FlexX and GOLD, have been critically examined, with the aim of selecting those most appropriate for use as docking tools for docking molecules to the lectin dendritic cell-specific intercellular adhesion molecule-3-grabbing non-integrin (DC-SIGN).. This lectin has been selected for its rather non-druggable binding site, which enables complex interactions that guide the binding of the core monosaccharide.. Since optimal orientation is crucial for forming coordination bonds, it was important to assess whether the selected docking tools could reproduce the optimal binding conformation for several oligosaccharides that are known to bind DC-SIGN. Article Title: Discovery of new pyridine-quinoline hybrids as competitive and non-competitive PIM-1 kinase inhibitors with apoptosis induction and caspase 3/7 activation capabilities Article Snippet: Then different conformations were generated for FRED docking via OpenEye OMEGA conformer generation software , . .. The docking was carried out using OpenEye’s Article Title: A Competitive Nucleotide Binding Inhibitor: In vitro Characterization of Rab7 GTPase Inhibition Article Snippet: .. The molecular docking of CID 1067700 to the nucleotide binding site of Rab7 as predicted by the experimental data was examined using Article Title: New antileishmanial quinoline linked isatin derivatives targeting DHFR-TS and PTR1: Design, synthesis, and molecular modeling studies. Article Snippet: In a search for new drug candidates for one of the neglected tropical diseases, leishmaniasis, twenty quinolineisatin hybrids were synthesized and tested for their in vitro antileishmanial activity against Leishmania major strain.. All the synthesized compounds showed promising in vitro activity against the promastigote form in a low micromolar range (IC50 = 0.5084–5.9486 μM) superior to the reference miltefosine (IC50 = 7.8976 μM).. All the target compounds were then tested against the intracellular amastigote form and showed promising inhibition effects (IC50 = 0.60442–8.2948 μM versus 8.08 μM for miltefosine). Article Title: SAR of Novel 3-Arylisoquinolinones: meta -Substitution on the Aryl Ring Dramatically Enhances Antiproliferative Activity through Binding to Microtubules Article Snippet: .. The ability of compounds 2 – 8 to interact with the colchicine-binding site of tubulin was assessed using computational docking using the Binding Assay:Article Title: A Competitive Nucleotide Binding Inhibitor: In vitro Characterization of Rab7 GTPase Inhibition Article Snippet: .. The molecular docking of CID 1067700 to the nucleotide binding site of Rab7 as predicted by the experimental data was examined using |