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Structured Review

Molsoft LLC icm-vls
Icm Vls, supplied by Molsoft LLC, 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/icm-vls/icm+vls/pmc11936972-93-20-21
Average 90 stars, based on 1 article reviews
icm-vls - by Bioz Stars, 2026-09
90/100 stars

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Related Articles

In Silico:

Article Title: Pharmaceutical compositions and treatment of genetic diseases associated with nonsense mediated RNA decay
Article Snippet: ICM-VLS (Molsoft, LLC, La Jolla, Calif.) was used.

Article Title: Synthesis and biological evaluation of benzo[4,5]imidazo[1,2-c]pyrimidine and benzo[4,5]imidazo[1,2-a]pyrazine derivatives as anaplastic lymphoma kinase inhibitors
Article Snippet: Chromosomal translocations involving anaplastic lymphoma kinase (ALK) are the driving mutations for a range of cancers and ALK is thus considered an attractive therapeutic target.. We synthesized a series of functionalized benzo[4,5]imidazo[1,2-c]pyrimidines and benzo[4,5]imidazo[1,2-a]pyrazines by an aza-Graebe–Ullman reaction, followed by palladium-catalyzed cross-coupling reactions.. A sequential regioselective cross-coupling route is reported for the synthesis of unsymmetrically disubstituted benzo[4,5]imidazo[1,2-a]pyrazines.

Article Title: Synthesis and biological evaluation of benzo[4,5]imidazo[1,2-c]pyrimidine and benzo[4,5]imidazo[1,2-a]pyrazine derivatives as anaplastic lymphoma kinase inhibitors.
Article Snippet: Chromosomal translocations involving anaplastic lymphoma kinase (ALK) are the driving mutations for a range of cancers and ALK is thus considered an attractive therapeutic target.. We synthesized a series of functionalized benzo[4,5]imidazo[1,2-c]pyrimidines and benzo[4,5]imidazo[1,2-a]pyrazines by an aza-Graebe–Ullman reaction, followed by palladium-catalyzed cross-coupling reactions.. A sequential regioselective cross-coupling route is reported for the synthesis of unsymmetrically disubstituted benzo[4,5]imidazo[1,2-a]pyrazines.

Article Title: Method of treating cancer with modulators of SCFSkp2
Article Snippet: In Silico Assays The in silico protein receptor and ligand preparations, the docking simulations during VLS, and the docking score calculations as well as chemical similarity and substructure searches were carried out with ICM-Pro, ICM-VLS and ICM-Chemistry software (Molsoft LLC, La Jolla, Calif.) (Abagyan et al., “ICM—A New Method for Protein Modeling and Design: Applications to Docking and Structure Prediction from the Distorted Native Conformation,” Journal of Computational Chemistry 15:488-506 (1994), which is hereby incorporated by reference in its entirety).

Article Title: TcSR62, an RNA-binding protein, as a new potential target for anti-trypanocidal agents
Article Snippet: We therefore used computational molecular docking to virtually screen the library of U.S. FDA approved drugs against this pocket using ICM-VLS (Molsoft, LLC, La Jolla CA) and hits were identified as significant by previously published criteria ( ).

Article Title: The aryl hydrocarbon receptor mediates raloxifene-induced apoptosis in estrogen receptor-negative hepatoma and breast cancer cells
Article Snippet: In the ICM-VLS (Molsoft ICM)-screening procedure, the ligand scoring is optimized to obtain maximal separation between the binders and non-binders.

Article Title: Design, synthesis and biological evaluation of FLT3 covalent inhibitors with a resorcylic acid core.
Article Snippet: A series of simplified ring-opened resorcylic acid lactone (RAL) derivatives were conveniently synthesized to target FLT3 and its mutants either irreversibly or reversibly.. Our design of covalent FLT3 inhibitors is based on cis-enone RALs (e.g., L-783,277) that have a b-resorcylic acid as the core structure.. The designed compounds contain three types of Michael acceptors (acrylamide, vinylsulfonamide and maleimide) as potential covalent traps of a cysteine residue at the binding site of kinases.

Article Title: HDAC8 and STAT3 repress BMF gene activity in colon cancer cells.
Article Snippet: In the ICM-VLS (Molsoft ICM) screening procedure, ligand scoring is optimized to obtain maximal separation between binders and non-binders.

Software:

Article Title: Pharmaceutical compositions and treatment of genetic diseases associated with nonsense mediated RNA decay
Article Snippet: ICM-VLS (Molsoft, LLC, La Jolla, Calif.) was used.

Article Title: Synthesis and biological evaluation of benzo[4,5]imidazo[1,2-c]pyrimidine and benzo[4,5]imidazo[1,2-a]pyrazine derivatives as anaplastic lymphoma kinase inhibitors
Article Snippet: Chromosomal translocations involving anaplastic lymphoma kinase (ALK) are the driving mutations for a range of cancers and ALK is thus considered an attractive therapeutic target.. We synthesized a series of functionalized benzo[4,5]imidazo[1,2-c]pyrimidines and benzo[4,5]imidazo[1,2-a]pyrazines by an aza-Graebe–Ullman reaction, followed by palladium-catalyzed cross-coupling reactions.. A sequential regioselective cross-coupling route is reported for the synthesis of unsymmetrically disubstituted benzo[4,5]imidazo[1,2-a]pyrazines.

Article Title: Synthesis and biological evaluation of benzo[4,5]imidazo[1,2-c]pyrimidine and benzo[4,5]imidazo[1,2-a]pyrazine derivatives as anaplastic lymphoma kinase inhibitors.
Article Snippet: Chromosomal translocations involving anaplastic lymphoma kinase (ALK) are the driving mutations for a range of cancers and ALK is thus considered an attractive therapeutic target.. We synthesized a series of functionalized benzo[4,5]imidazo[1,2-c]pyrimidines and benzo[4,5]imidazo[1,2-a]pyrazines by an aza-Graebe–Ullman reaction, followed by palladium-catalyzed cross-coupling reactions.. A sequential regioselective cross-coupling route is reported for the synthesis of unsymmetrically disubstituted benzo[4,5]imidazo[1,2-a]pyrazines.

Article Title: Method of treating cancer with modulators of SCFSkp2
Article Snippet: In Silico Assays The in silico protein receptor and ligand preparations, the docking simulations during VLS, and the docking score calculations as well as chemical similarity and substructure searches were carried out with ICM-Pro, ICM-VLS and ICM-Chemistry software (Molsoft LLC, La Jolla, Calif.) (Abagyan et al., “ICM—A New Method for Protein Modeling and Design: Applications to Docking and Structure Prediction from the Distorted Native Conformation,” Journal of Computational Chemistry 15:488-506 (1994), which is hereby incorporated by reference in its entirety).

Article Title: TcSR62, an RNA-binding protein, as a new potential target for anti-trypanocidal agents
Article Snippet: We therefore used computational molecular docking to virtually screen the library of U.S. FDA approved drugs against this pocket using ICM-VLS (Molsoft, LLC, La Jolla CA) and hits were identified as significant by previously published criteria ( ).

Article Title: The aryl hydrocarbon receptor mediates raloxifene-induced apoptosis in estrogen receptor-negative hepatoma and breast cancer cells
Article Snippet: In the ICM-VLS (Molsoft ICM)-screening procedure, the ligand scoring is optimized to obtain maximal separation between the binders and non-binders.

Article Title: Design, synthesis and biological evaluation of FLT3 covalent inhibitors with a resorcylic acid core.
Article Snippet: A series of simplified ring-opened resorcylic acid lactone (RAL) derivatives were conveniently synthesized to target FLT3 and its mutants either irreversibly or reversibly.. Our design of covalent FLT3 inhibitors is based on cis-enone RALs (e.g., L-783,277) that have a b-resorcylic acid as the core structure.. The designed compounds contain three types of Michael acceptors (acrylamide, vinylsulfonamide and maleimide) as potential covalent traps of a cysteine residue at the binding site of kinases.

Article Title: HDAC8 and STAT3 repress BMF gene activity in colon cancer cells.
Article Snippet: In the ICM-VLS (Molsoft ICM) screening procedure, ligand scoring is optimized to obtain maximal separation between binders and non-binders.

Binding Assay:

Article Title: Pharmaceutical compositions and treatment of genetic diseases associated with nonsense mediated RNA decay
Article Snippet: ICM-VLS (Molsoft, LLC, La Jolla, Calif.) was used.

Article Title: Synthesis and biological evaluation of benzo[4,5]imidazo[1,2-c]pyrimidine and benzo[4,5]imidazo[1,2-a]pyrazine derivatives as anaplastic lymphoma kinase inhibitors
Article Snippet: Chromosomal translocations involving anaplastic lymphoma kinase (ALK) are the driving mutations for a range of cancers and ALK is thus considered an attractive therapeutic target.. We synthesized a series of functionalized benzo[4,5]imidazo[1,2-c]pyrimidines and benzo[4,5]imidazo[1,2-a]pyrazines by an aza-Graebe–Ullman reaction, followed by palladium-catalyzed cross-coupling reactions.. A sequential regioselective cross-coupling route is reported for the synthesis of unsymmetrically disubstituted benzo[4,5]imidazo[1,2-a]pyrazines.

Article Title: Synthesis and biological evaluation of benzo[4,5]imidazo[1,2-c]pyrimidine and benzo[4,5]imidazo[1,2-a]pyrazine derivatives as anaplastic lymphoma kinase inhibitors.
Article Snippet: Chromosomal translocations involving anaplastic lymphoma kinase (ALK) are the driving mutations for a range of cancers and ALK is thus considered an attractive therapeutic target.. We synthesized a series of functionalized benzo[4,5]imidazo[1,2-c]pyrimidines and benzo[4,5]imidazo[1,2-a]pyrazines by an aza-Graebe–Ullman reaction, followed by palladium-catalyzed cross-coupling reactions.. A sequential regioselective cross-coupling route is reported for the synthesis of unsymmetrically disubstituted benzo[4,5]imidazo[1,2-a]pyrazines.

Article Title: Method of treating cancer with modulators of SCFSkp2
Article Snippet: In Silico Assays The in silico protein receptor and ligand preparations, the docking simulations during VLS, and the docking score calculations as well as chemical similarity and substructure searches were carried out with ICM-Pro, ICM-VLS and ICM-Chemistry software (Molsoft LLC, La Jolla, Calif.) (Abagyan et al., “ICM—A New Method for Protein Modeling and Design: Applications to Docking and Structure Prediction from the Distorted Native Conformation,” Journal of Computational Chemistry 15:488-506 (1994), which is hereby incorporated by reference in its entirety).

Article Title: TcSR62, an RNA-binding protein, as a new potential target for anti-trypanocidal agents
Article Snippet: We therefore used computational molecular docking to virtually screen the library of U.S. FDA approved drugs against this pocket using ICM-VLS (Molsoft, LLC, La Jolla CA) and hits were identified as significant by previously published criteria ( ).

Article Title: The aryl hydrocarbon receptor mediates raloxifene-induced apoptosis in estrogen receptor-negative hepatoma and breast cancer cells
Article Snippet: In the ICM-VLS (Molsoft ICM)-screening procedure, the ligand scoring is optimized to obtain maximal separation between the binders and non-binders.

Article Title: Design, synthesis and biological evaluation of FLT3 covalent inhibitors with a resorcylic acid core.
Article Snippet: A series of simplified ring-opened resorcylic acid lactone (RAL) derivatives were conveniently synthesized to target FLT3 and its mutants either irreversibly or reversibly.. Our design of covalent FLT3 inhibitors is based on cis-enone RALs (e.g., L-783,277) that have a b-resorcylic acid as the core structure.. The designed compounds contain three types of Michael acceptors (acrylamide, vinylsulfonamide and maleimide) as potential covalent traps of a cysteine residue at the binding site of kinases.

Article Title: HDAC8 and STAT3 repress BMF gene activity in colon cancer cells.
Article Snippet: In the ICM-VLS (Molsoft ICM) screening procedure, ligand scoring is optimized to obtain maximal separation between binders and non-binders.



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