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BioSolveIT GmbH docking software biosolveit’s flexx program
Docking Software Biosolveit’s Flexx Program, 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+version+2+0+2+linux64/pm30836241-78-41-40
Average 90 stars, based on 1 article reviews
docking software biosolveit’s flexx program - by Bioz Stars, 2026-11
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Article Title: Synthesis of novel heterocyclic compounds containing pyrimidine nucleus using the Biginelli reaction: Antiproliferative activity and docking studies
Article Snippet: Faculty of Science, Department of Chemistry, Erciyes University, Kayseri, Turkey Department of Veterinary, Şefaatli Vocational School, Yozgat Bozok University, Yozgat, Turkey Faculty of Pharmacy, Department of Basic Pharmaceutical Sciences, Süleyman Demirel University, Isparta, Turkey Faculty of Pharmacy, Department of Basic Pharmaceutical Sciences, Erzincan Binali Yıldırım University, Erzincan, Turkey

Article Title: Modification of Triclosan Scaffold in Search of Improved Inhibitors for Enoyl-Acyl Carrier Protein (ACP) Reductase in Toxoplasma gondii
Article Snippet: Molecular Docking Molecular docking studies were performed using FlexX (version 2.0.2 Linux64 provided by BioSolveIT GmbH).

Article Title: Modification of Triclosan Scaffold in Search of Improved Inhibitors for Enoyl-Acyl Carrier Protein (ACP) Reductase in Toxoplasma gondii
Article Snippet: Molecular docking studies were performed using FlexX (version 2.0.2 Linux64 provided by BioSolveIT GmbH).

Article Title: A computational study on the role of water and conformational fluctuations in Hsp90 in response to inhibitors.
Article Snippet: 10 Molecular chaperone Heat Shock Protein 90 (Hsp90) represents an interesting chemother11 apeutic target for cancer treatments as it plays a role in cancer proliferation.. Thus, con12 tinued effort to identify novel inhibitors of this target is an important task.. Drug design 13 using computational approach has gained significant attention in recent years.

Article Title: 2D- and 3D-QSAR modelling, molecular docking and in vitro evaluation studies on 18β-glycyrrhetinic acid derivatives against triple-negative breast cancer cell line.
Article Snippet: Full Terms & Conditions of access and use can be found at https://www.tandfonline.com/action/journalInformation?journalCode=tbsd20 Journal of Biomolecular Structure and Dynamics ISSN: 0739-1102 (Print) 1538-0254 (Online) Journal homepage: https://www.tandfonline.com/loi/tbsd20 2D and 3D QSAR modelling, molecular docking and in-vitro evaluation studies on 18β-glycyrrhetinic acid derivatives against triple negative breast cancer cell line Aparna Shukla, Rekha Tyagi, Sanjeev Meena, Dipak Datta, Santosh Kumar Srivastava & Feroz Khan To cite this article: Aparna Shukla, Rekha Tyagi, Sanjeev Meena, Dipak Datta, Santosh Kumar Srivastava & Feroz Khan (2019): 2D and 3D QSAR modelling, molecular docking and in-vitro evaluation studies on 18β-glycyrrhetinic acid derivatives against triple negative breast cancer cell line, Journal of Biomolecular Structure and Dynamics, DOI: 10.1080/07391102.2019.1570868 To link to this article: https://doi.org/10.1080/07391102.2019.1570868 Accepted author version posted online: 28 Jan 2019.. Submit your article to this journal View Crossmark data 2D and 3D QSAR modelling, molecular docking and in-vitro evaluation studies on 18β-glycyrrhetinic acid derivatives against triple negative breast cancer cell line Aparna Shukla 1 , Rekha Tyagi 2 , Sanjeev Meena 3 , Dipak Datta 3 , Santosh Kumar Srivastava 2 , Feroz Khan 1, * 1 Metabolic and Structural Biology Department, CSIR-Central Institute of Medicinal and Aromatic Plants, P.O.- CIMAP, Kukrail Picnic Spot Road, Lucknow, 226015, UP, India 2 Medicinal Chemistry Division, Central Institute of Medicinal and Aromatic Plants, P.O. CIMAP, Lucknow 226015, India 3 Biochemistry Division, CSIR-Central Drug Research Institute (CDRI), Lucknow, 226031, India, *Corresponding Author: Dr. Feroz Khan Metabolic & Structural Biology Department, Plant Biology Division, CSIR-Central Institute of Medicinal and Aromatic Plants P.O. CIMAP, Kukrail Picnic Spot Road, Lucknow-226015 (Uttar Pradesh), INDIA Phone: +91 522 2718668 (Lab); +91 522 2342666 (Fax) Email: f.khan@cimap.res.in Ac ce pt ed M an us cr ipt

Article Title: Modification of Triclosan Scaffold in Search of Improved Inhibitors for Enoyl-Acyl Carrier Protein (ACP) Reductase in Toxoplasma gondii
Article Snippet: Molecular docking studies using FlexX (version 2.0.2 Linux64 provided by BioSolveIT GmbH) and the X-ray crystal structure of T. gondii ENR in complex with triclosan suggested that, compound 33 is accommodated in the substrate-binding site in an unusual manner.

Binding Assay:

Article Title: Quantitative structure-activity relationship and molecular docking studies on human proteasome inhibitors for anticancer activity targeting NF-κB signaling pathway.
Article Snippet: The abnormal ubiquitin-proteasome is found as an important target in various human diseases, especially in cancer, and recently it has received prevalent attention as a challenging therapeutic target.. The current work is designed to derive a predictive twodimensional quantitative structure-activity relationship model for anticancer human proteasome target of NF-κB signaling pathway.. The established 2D-QSAR is dependent on multiple linear regression approach and validated through leave-One-Out and external test set prediction method.

Docking Assay:

Article Title: Application of docking and active site analysis for enzyme linked biodegradation of textile dyes.
Article Snippet: Accepted Manuscript Application of docking and active site analysis for enzyme linked biodegradation of textile dyes Shantkriti Srinivasan, Senthil Kumar Sadasivam, Seshan Gunalan, Gnanendra Shanmugam, Gugan Kothandan PII: S0269-7491(18)35742-7 DOI: 10.1016/j.envpol.2019.02.080 Reference: ENPO 12249 To appear in: Environmental Pollution Received Date: 19 December 2018 Accepted Date: 23 February 2019 Please cite this article as: Shantkriti Srinivasan, Senthil Kumar Sadasivam, Seshan Gunalan, Gnanendra Shanmugam, Gugan Kothandan, Application of docking and active site analysis for enzyme linked biodegradation of textile dyes, (2019), doi: 10.1016/j.envpol.Environmental Pollution 2019.02.080 This is a PDF file of an unedited manuscript that has been accepted for publication.. As a service to our customers we are providing this early version of the manuscript.. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form.

Software:

Article Title: Application of docking and active site analysis for enzyme linked biodegradation of textile dyes.
Article Snippet: Accepted Manuscript Application of docking and active site analysis for enzyme linked biodegradation of textile dyes Shantkriti Srinivasan, Senthil Kumar Sadasivam, Seshan Gunalan, Gnanendra Shanmugam, Gugan Kothandan PII: S0269-7491(18)35742-7 DOI: 10.1016/j.envpol.2019.02.080 Reference: ENPO 12249 To appear in: Environmental Pollution Received Date: 19 December 2018 Accepted Date: 23 February 2019 Please cite this article as: Shantkriti Srinivasan, Senthil Kumar Sadasivam, Seshan Gunalan, Gnanendra Shanmugam, Gugan Kothandan, Application of docking and active site analysis for enzyme linked biodegradation of textile dyes, (2019), doi: 10.1016/j.envpol.Environmental Pollution 2019.02.080 This is a PDF file of an unedited manuscript that has been accepted for publication.. As a service to our customers we are providing this early version of the manuscript.. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form.



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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
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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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BioSolveIT GmbH docking software biosolveit’s flexx program
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.
Docking Software Biosolveit’s Flexx Program, 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+version+2+0+2+linux64/pm30836241-78-41-40
Average 90 stars, based on 1 article reviews
docking software biosolveit’s flexx program - by Bioz Stars, 2026-11
90/100 stars
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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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Tripos Inc docking program flexx sybyl7.3
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.
Docking Program Flexx Sybyl7.3, supplied by Tripos Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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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