Enhanced mixed solvent MD

Site Identification by Ligand Competitive Saturation (SILCS) generates 3D maps (FragMaps) of interaction patterns for chemical functional groups with your target molecule. SILCS accounts for intricacies of protein dynamics, providing tools to optimize ligand scaffolds using qualitative and quantitative binding pocket insights, enabling more rapid and effective drug design.

Innovative Small Molecule Drug design with the SILCS toolset

SILCS uses multiple small molecule probes with various functional groups, explicit solvent modeling, and target molecule flexibility to perform protein target mapping. A Grand Canonical Monte Carlo approach drives probe sampling beyond the limits of diffusion and makes SILCS particularly useful for probing cryptic/transient binding pockets.

SILCS Applied to GPCRs

In this GPCR, SILCS correctly predicts functional group affinities of a known ligand, while offering optimization solutions for this ligand. In addition SILCS has identified novel agonists and a novel allosteric site and allosteric modulators for the beta2-adrenertic receptor.

P38 MAP Kinase FragMaps

FragMaps of P38 MAP Kinase with ligand overlaid on the FragMaps. FragMaps colored by fragment type: green = apolar, red = H-bond acceptor, blue = H-bond donor, orange = negative, and cyan = positive charge. FragMap densities near the bound inhibitor provide options for ligand optimization.

SILCS Applied to GPCRs

In this GPCR, SILCS correctly predicts functional group affinities of a known ligand, while offering optimization solutions for this ligand. In addition SILCS has identified novel agonists and a novel allosteric site and allosteric modulators for the beta2-adrenertic receptor.

P38 MAP Kinase FragMaps

FragMaps of P38 MAP Kinase with ligand overlaid on the FragMaps. FragMaps colored by fragment type: green = apolar, red = H-bond acceptor, blue = H-bond donor, orange = negative, and cyan = positive charge. FragMap densities near the bound inhibitor provide options for ligand optimization.

SILCS Applied to GPCRs

In this GPCR, SILCS correctly predicts functional group affinities of a known ligand, while offering optimization solutions for this ligand. In addition SILCS has identified novel agonists and a novel allosteric site and allosteric modulators for the beta2-adrenertic receptor.

P38 MAP Kinase FragMaps

FragMaps of P38 MAP Kinase with ligand overlaid on the FragMaps. FragMaps colored by fragment type: green = apolar, red = H-bond acceptor, blue = H-bond donor, orange = negative, and cyan = positive charge. FragMap densities near the bound inhibitor provide options for ligand optimization.

SILCS-Ligand Optimization Video

Discover how the SILCS-GUI can visualize and validate putative binding sites on any region of your target protein and provide insights on draggability and favorable ligand interactions.

Automate your pharmacophore generation to facilitate rapid, virtual, high-throughput screening and ranking of millions of compounds.

SILCS-Ligand Optimization Video

Discover how the SILCS-GUI can visualize and validate putative binding sites on any region of your target protein and provide insights on draggability and favorable ligand interactions.

Automate your pharmacophore generation to facilitate rapid, virtual, high-throughput screening and ranking of millions of compounds.

New point-and-click approach to soluble protein system preparation, job submission to remote host, job progress tracking, and results visualization.

SILCS – ENHANCED MIXED SOLVENT MD

SILCS – ENHANCED MIXED SOLVENT MD

New point-and-click approach to soluble protein system preparation, job submission to remote host, job progress tracking, and results visualization.

INSIGHTFUL

SILCS enables discovery of deep binding pockets in proteins, including enzymes and membrane-bound proteins, such as GPCRs and transporters.

VERSATILE

FragMaps can be used with minimal additional computation to perform database screening, fragment-based ligand design, and ligand optimization.

EASY TO USE

A command-line tool automates setup for transmembrane proteins (GPCRs, transporters and more).

INSIGHTFUL

SILCS enables discovery of deep binding pockets in proteins, including enzymes and membrane-bound proteins, such as GPCRs and transporters.

VERSATILE

FragMaps can be used with minimal additional computation to perform database screening, fragment-based ligand design, and ligand optimization.

EASY TO USE

A command-line tool automates setup for transmembrane proteins (GPCRs, transporters and more).

ACCELERATE YOUR RESULTS WITH SILCSBIO

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