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BioSolveIT GmbH flexx program leadit 2.1.8
Flexx Program Leadit 2.1.8, supplied by BioSolveIT GmbH, 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/flexx+program/leadit+flexx/pm36709441-53-5-10
Average 90 stars, based on 1 article reviews
flexx program leadit 2.1.8 - by Bioz Stars, 2026-09
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Molecular Weight:

Article Title: Design and synthesis of new heterocyclic compounds containing 5-[(1 H -1,2,4-triazol-1-yl)methyl]-3 H -1,2,4-triazole-3-thione structure as potent hEGFR inhibitors.
Article Snippet: FlexX (LeadIT v2.3.2, BioSolveIT GmbH, St. Augustin, Germany) and MOE (v2016.0802, Chemical Computing Group Inc., Montreal) software were used to perform modeling studies.

Article Title: Structural Modifications of Covalent Cathepsin S Inhibitors: Impact on Affinity, Selectivity, and Permeability
Article Snippet: J Comput Chem 1999, 20 (7), 720–729. https://doi.org/10.1002/(SICI)1096987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X. (25) LeadIT/FlexX, Version 2.3.2; GmbH, BioSolveIT.

Article Title: Computational Approach To Evaluate The Potential Of Some Phytocompounds Of Flacourtia Jangomas Against Udp-Glf Enzyme Of Mycobacterium Tuberculosis (Mtb)
Article Snippet: The molecular docking study was carried out with the help of the licensed version of BioSolveIT (LeadIT) FlexX 2.1.3.

Article Title: Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach
Article Snippet: Docking calculations were performed using FlexX suit of LeadIT 2.3.2 software, a comprehensive drug design suit (BioSolveIT, GmbH) .

Article Title: An In-silico Study Showing Potentials of Selected Anthocyanin Derivatives against Uropathogenic E. coli Adhesin Protein
Article Snippet: Molecular docking analysis was done to predict the binding pattern and binding energy of the novel compounds against fimH [22] using BioSolveIT (LeadIT) FlexX 2.1.3 following standard protocol.

Solubility:

Article Title: Design and synthesis of new heterocyclic compounds containing 5-[(1 H -1,2,4-triazol-1-yl)methyl]-3 H -1,2,4-triazole-3-thione structure as potent hEGFR inhibitors.
Article Snippet: FlexX (LeadIT v2.3.2, BioSolveIT GmbH, St. Augustin, Germany) and MOE (v2016.0802, Chemical Computing Group Inc., Montreal) software were used to perform modeling studies.

Article Title: Structural Modifications of Covalent Cathepsin S Inhibitors: Impact on Affinity, Selectivity, and Permeability
Article Snippet: J Comput Chem 1999, 20 (7), 720–729. https://doi.org/10.1002/(SICI)1096987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X. (25) LeadIT/FlexX, Version 2.3.2; GmbH, BioSolveIT.

Article Title: Computational Approach To Evaluate The Potential Of Some Phytocompounds Of Flacourtia Jangomas Against Udp-Glf Enzyme Of Mycobacterium Tuberculosis (Mtb)
Article Snippet: The molecular docking study was carried out with the help of the licensed version of BioSolveIT (LeadIT) FlexX 2.1.3.

Article Title: Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach
Article Snippet: Docking calculations were performed using FlexX suit of LeadIT 2.3.2 software, a comprehensive drug design suit (BioSolveIT, GmbH) .

Article Title: An In-silico Study Showing Potentials of Selected Anthocyanin Derivatives against Uropathogenic E. coli Adhesin Protein
Article Snippet: Molecular docking analysis was done to predict the binding pattern and binding energy of the novel compounds against fimH [22] using BioSolveIT (LeadIT) FlexX 2.1.3 following standard protocol.

In Vitro:

Article Title: Design and synthesis of new heterocyclic compounds containing 5-[(1 H -1,2,4-triazol-1-yl)methyl]-3 H -1,2,4-triazole-3-thione structure as potent hEGFR inhibitors.
Article Snippet: FlexX (LeadIT v2.3.2, BioSolveIT GmbH, St. Augustin, Germany) and MOE (v2016.0802, Chemical Computing Group Inc., Montreal) software were used to perform modeling studies.

Article Title: Structural Modifications of Covalent Cathepsin S Inhibitors: Impact on Affinity, Selectivity, and Permeability
Article Snippet: J Comput Chem 1999, 20 (7), 720–729. https://doi.org/10.1002/(SICI)1096987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X. (25) LeadIT/FlexX, Version 2.3.2; GmbH, BioSolveIT.

Article Title: Computational Approach To Evaluate The Potential Of Some Phytocompounds Of Flacourtia Jangomas Against Udp-Glf Enzyme Of Mycobacterium Tuberculosis (Mtb)
Article Snippet: The molecular docking study was carried out with the help of the licensed version of BioSolveIT (LeadIT) FlexX 2.1.3.

Article Title: Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach
Article Snippet: Docking calculations were performed using FlexX suit of LeadIT 2.3.2 software, a comprehensive drug design suit (BioSolveIT, GmbH) .

Article Title: An In-silico Study Showing Potentials of Selected Anthocyanin Derivatives against Uropathogenic E. coli Adhesin Protein
Article Snippet: Molecular docking analysis was done to predict the binding pattern and binding energy of the novel compounds against fimH [22] using BioSolveIT (LeadIT) FlexX 2.1.3 following standard protocol.



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The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with <t>FlexX</t> <t>(BiosolveIT),</t> as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.
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The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with <t>FlexX</t> <t>(BiosolveIT),</t> as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.
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The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with <t>FlexX</t> <t>(BiosolveIT),</t> as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.
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The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with <t>FlexX</t> <t>(BiosolveIT),</t> as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.
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The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with <t>FlexX</t> <t>(BiosolveIT),</t> as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.
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The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with <t>FlexX</t> <t>(BiosolveIT),</t> as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.
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The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with FlexX (BiosolveIT), as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.

Journal: Communications chemistry

Article Title: Decrypting a Cryptic Allosteric Pocket in H. pylori Glutamate Racemase

doi: 10.1038/s42004-021-00605-z

Figure Lengend Snippet: The graph is divided into two phases, depicted on the left and the right, respectively. On the left half of the chart, we describe the selection of the best receptor and docking protocol combination; snapshots from MD simulations of ~ 800 ns were clustered and centroids were examined for their ROC performance (ability to discriminate between decoys and known hits). The best performing pair was “2JFZclstr3” as the receptor (derived from the PDB structure 2JFZ, as described in the Methods section) and docking was performed with FlexX (BiosolveIT), as described in the Methods section. The flowchart on the right-hand side is the actual virtual screening protocol that employs the validated 2JFZclstr3-FlexX (receptor and docking protocol) pair, including the experimental biophysical hit validation using SPR. The screening library employed was AnalytiCon’s MEGx natural products library.

Article Snippet: Two different docking programs where then used since each takes a different approach for ligand placement and for searching minimum energy confirmations: FlexX (part of LeadIT available from BioSolveIT GmbH) 51 – 52 and MOE 2016 38 .

Techniques: Selection, Derivative Assay, Biomarker Discovery