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BioSolveIT GmbH docking program flexx
Docking Program Flexx, 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/docking+program+flexx/flexx+docking+software/pm36430425-343-7-10
Average 90 stars, based on 1 article reviews
docking program flexx - by Bioz Stars, 2026-09
90/100 stars

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Related Articles

Derivative Assay:

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

Article Title: Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC
Article Snippet: In the next step, template-based Docking using FlexX ( ) via BioSolveIT KNIME nodes was performed.

Article Title: Analysis of the Structural Mechanism of ATP Inhibition at the AAA1 Subunit of Cytoplasmic Dynein-1 Using a Chemical “Toolkit”
Article Snippet: FlexX [ , ] docking software, embedded in the LeadIT software package (v.2.1.8, BioSolveIT, Sankt.

Article Title: Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods.
Article Snippet: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry.. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular-dynamics (MD)-based methods.. It is often questioned whether the accuracy of the more rigorous methods justifies the higher computational cost and associated calculation time.

Article Title: Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
Article Snippet: FlexX74–76 docking software, embedded in v.2.1.8 of the LeadIT software package (BioSolveIT©), was used for the calculation and Fig. 3 The P1 and P4, (A) and (B) movement of Tyr272 ring of the P4 from vdW interaction to Tyr24 of the P1.

Selection:

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

Article Title: Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC
Article Snippet: In the next step, template-based Docking using FlexX ( ) via BioSolveIT KNIME nodes was performed.

Article Title: Analysis of the Structural Mechanism of ATP Inhibition at the AAA1 Subunit of Cytoplasmic Dynein-1 Using a Chemical “Toolkit”
Article Snippet: FlexX [ , ] docking software, embedded in the LeadIT software package (v.2.1.8, BioSolveIT, Sankt.

Article Title: Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods.
Article Snippet: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry.. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular-dynamics (MD)-based methods.. It is often questioned whether the accuracy of the more rigorous methods justifies the higher computational cost and associated calculation time.

Article Title: Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
Article Snippet: FlexX74–76 docking software, embedded in v.2.1.8 of the LeadIT software package (BioSolveIT©), was used for the calculation and Fig. 3 The P1 and P4, (A) and (B) movement of Tyr272 ring of the P4 from vdW interaction to Tyr24 of the P1.

Biomarker Discovery:

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

Article Title: Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC
Article Snippet: In the next step, template-based Docking using FlexX ( ) via BioSolveIT KNIME nodes was performed.

Article Title: Analysis of the Structural Mechanism of ATP Inhibition at the AAA1 Subunit of Cytoplasmic Dynein-1 Using a Chemical “Toolkit”
Article Snippet: FlexX [ , ] docking software, embedded in the LeadIT software package (v.2.1.8, BioSolveIT, Sankt.

Article Title: Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods.
Article Snippet: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry.. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular-dynamics (MD)-based methods.. It is often questioned whether the accuracy of the more rigorous methods justifies the higher computational cost and associated calculation time.

Article Title: Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
Article Snippet: FlexX74–76 docking software, embedded in v.2.1.8 of the LeadIT software package (BioSolveIT©), was used for the calculation and Fig. 3 The P1 and P4, (A) and (B) movement of Tyr272 ring of the P4 from vdW interaction to Tyr24 of the P1.

Drug discovery:

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

Article Title: Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC
Article Snippet: In the next step, template-based Docking using FlexX ( ) via BioSolveIT KNIME nodes was performed.

Article Title: Analysis of the Structural Mechanism of ATP Inhibition at the AAA1 Subunit of Cytoplasmic Dynein-1 Using a Chemical “Toolkit”
Article Snippet: FlexX [ , ] docking software, embedded in the LeadIT software package (v.2.1.8, BioSolveIT, Sankt.

Article Title: Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods.
Article Snippet: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry.. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular-dynamics (MD)-based methods.. It is often questioned whether the accuracy of the more rigorous methods justifies the higher computational cost and associated calculation time.

Article Title: Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
Article Snippet: FlexX74–76 docking software, embedded in v.2.1.8 of the LeadIT software package (BioSolveIT©), was used for the calculation and Fig. 3 The P1 and P4, (A) and (B) movement of Tyr272 ring of the P4 from vdW interaction to Tyr24 of the P1.

In Silico:

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

Article Title: Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC
Article Snippet: In the next step, template-based Docking using FlexX ( ) via BioSolveIT KNIME nodes was performed.

Article Title: Analysis of the Structural Mechanism of ATP Inhibition at the AAA1 Subunit of Cytoplasmic Dynein-1 Using a Chemical “Toolkit”
Article Snippet: FlexX [ , ] docking software, embedded in the LeadIT software package (v.2.1.8, BioSolveIT, Sankt.

Article Title: Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods.
Article Snippet: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry.. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular-dynamics (MD)-based methods.. It is often questioned whether the accuracy of the more rigorous methods justifies the higher computational cost and associated calculation time.

Article Title: Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
Article Snippet: FlexX74–76 docking software, embedded in v.2.1.8 of the LeadIT software package (BioSolveIT©), was used for the calculation and Fig. 3 The P1 and P4, (A) and (B) movement of Tyr272 ring of the P4 from vdW interaction to Tyr24 of the P1.

Control:

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

Article Title: Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC
Article Snippet: In the next step, template-based Docking using FlexX ( ) via BioSolveIT KNIME nodes was performed.

Article Title: Analysis of the Structural Mechanism of ATP Inhibition at the AAA1 Subunit of Cytoplasmic Dynein-1 Using a Chemical “Toolkit”
Article Snippet: FlexX [ , ] docking software, embedded in the LeadIT software package (v.2.1.8, BioSolveIT, Sankt.

Article Title: Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods.
Article Snippet: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry.. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular-dynamics (MD)-based methods.. It is often questioned whether the accuracy of the more rigorous methods justifies the higher computational cost and associated calculation time.

Article Title: Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
Article Snippet: FlexX74–76 docking software, embedded in v.2.1.8 of the LeadIT software package (BioSolveIT©), was used for the calculation and Fig. 3 The P1 and P4, (A) and (B) movement of Tyr272 ring of the P4 from vdW interaction to Tyr24 of the P1.

Standard Deviation:

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

Article Title: Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC
Article Snippet: In the next step, template-based Docking using FlexX ( ) via BioSolveIT KNIME nodes was performed.

Article Title: Analysis of the Structural Mechanism of ATP Inhibition at the AAA1 Subunit of Cytoplasmic Dynein-1 Using a Chemical “Toolkit”
Article Snippet: FlexX [ , ] docking software, embedded in the LeadIT software package (v.2.1.8, BioSolveIT, Sankt.

Article Title: Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods.
Article Snippet: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry.. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular-dynamics (MD)-based methods.. It is often questioned whether the accuracy of the more rigorous methods justifies the higher computational cost and associated calculation time.

Article Title: Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
Article Snippet: FlexX74–76 docking software, embedded in v.2.1.8 of the LeadIT software package (BioSolveIT©), was used for the calculation and Fig. 3 The P1 and P4, (A) and (B) movement of Tyr272 ring of the P4 from vdW interaction to Tyr24 of the P1.



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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