fred docking program (OpenEye Scientific Software Inc)

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OpenEye Scientific Software Inc fred docking program
Fred Docking Program, 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/docking+program+fred/fred+docking+program/pmc11667674__cb4c00403_si_003-34-6-10
Average 90 stars, based on 1 article reviews

fred docking program - by Bioz Stars, 2026-09

90/100 stars

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Article Title: Identification of Orai1 channel inhibitors by using minimal functional domains to screen small molecule microarrays.
Article Snippet: Before docking, conformers of the ligand AnCoA4 were generated with default parameters using the conformer generation program Omega (OpenEye Scientific). .. This database of conformers was then docked into the previously generated receptor using the docking program FRED (OpenEye Scientific), with 20 poses being returned and otherwise default parameter usage. .. The top-scoring pose was selected for discussion, and potential intermolecular interactions between Orai1 and this pose were highlighted with MacPyMol. qRT-PCR mRNA was isolated from Jurkat T cells using RNeasy mini kit (Qiagen).

Binding Assay:

Article Title: Synthesis and evaluation of azetidinone analogues of combretastatin A-4 as tubulin targeting agents.
Article Snippet: .. By use of the reported X-ray structure of tubulin cocrystallized with a colchicine derivative, DAMA-colchicine (PDB entry 1SA0),63 possible binding orientations ligands were probed with the docking program FRED, version 2.2.3 (Openeye Scientific Software).64 Docking was carried out using FRED, version 2.2.3, in conjunction with Chemgauss3 PLP scoring function. .. The 3D ligand conformations were enumerated using CORINA, version 3.4 (Molecular Networks GMBH),69 for ligands followed by generation of multiple conformations using OMEGA, version2.2.1 (Openeye Scientific Software).70 Each conformation was subsequently docked and scored with Chemgauss3 PLP as outlined previously.32 The top binding poses were refined using the LigX procedure (MOE, Chemical ComputingGroup)71 together with Postdock analysis (SVL script, MOE) of the docked ligand poses.

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Article Title: SWEETLEAD: an In Silico Database of Approved Drugs, Regulated Chemicals, and Herbal Isolates for Computer-Aided Drug Discovery
Article Snippet: Unexpectedly, these two files disagree on the stereochemistry of one of the molecules chiral centers. demonstrates the effect of this difference when Indinavir is docked into its native protein crystal structure (PDB 2R5P) using the OpenEye docking program FRED[ ].

Article Title: A Smo/Gli Multitarget Hedgehog Pathway Inhibitor Impairs Tumor Growth
Article Snippet: In detail, docking of compound 22 to Smo by FRED docking program (OpenEye) highlighted a number of H-bond interactions between the molecule and Smo key residues, such as Asn219, Gln477, and Arg400 ( A).

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