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Schrodinger provides accurate, reliable, and high performance computational technology to solve real-world problems in pharmaceutical, biotechnology, and materials science research. Schrodinger provides accurate, reliable, and high performance computational technology to solve real-world problems in pharmaceutical, biotechnology, and materials science research.
Overview/Features
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Overview
  CombiGlide: Rational combinatorial library design
CombiGlide is a structure-based virtual screening program for the design of optimal, focused combinatorial libraries. CombiGlide significantly accelerates lead discovery, and streamlines lead optimization efforts.


The Advantages of Rational Library Design

Combinatorial chemistry and parallel synthesis techniques can generate orders of magnitude more compounds than can be practically synthesized or screened. Therefore, there is a real need for efficient and reliable methods to rationally select the optimal library members for synthesis. In recent years, combinatorial library design has shifted toward the creation of smaller, more focused libraries that exhibit optimal drug-like physiochemical properties and are biased toward a specific target or class of targets.

High-throughput docking methodology that can accurately estimate ligand binding affinities can significantly reduce time and cost by identifying potent members of a virtual library and eliminating unpromising compounds early on.

The CombiGlide predicted pose for BIRB 796 is shown here superimposed on the co-crystallized complex (1kv2). Remarkable agreement is seen between the CombiGlide predicted pose, shown in blue, and the actual ligand position, shown in green. This known active is found in a focused library of 384 compounds designed by CombiGlide, starting from a virtual combinatorial space of more than one million compounds.
The CombiGlide predicted pose for BIRB 796 is shown here superimposed on the co-crystallized complex (1kv2). Remarkable agreement is seen between the CombiGlide predicted pose, shown in blue, and the actual ligand position, shown in green. This known active is found in a focused library of 384 compounds designed by CombiGlide, starting from a virtual combinatorial space of more than one million compounds.
   Features
 
Library enrichment: CombiGlide identifies the most effective reagent combinations to produce focused libraries that have the highest likelihood of binding well to the target protein. CombiGlide dramatically reduces the overwhelming combinatorial space down to manageable library sizes by selecting and ranking reagents.
Unmatched accuracy: CombiGlide takes advantage of the incomparable XP (extra precision) scoring function of Glide; thus ensuring the ranking of compounds and reagents are performed at the highest accuracy possible.
ADME properties: CombiGlide can optionally filter compounds using predicted ADME properties; eliminating from consideration compounds that may bind well but exhibit undesirable pharmacokinetic profiles.
Flexible library selection: CombiGlide provides an efficient and powerful library selection tool that allows the user full flexibility in configuring the focused library based on docking results and ADME properties, as well as user-input parameters.
Easy-to-use interface: CombiGlide takes a user through the workflow with an intuitive interface that begins with preparing the protein and reagents, and proceeds to docking calculations and selecting the final compound library. The Maestro interface provides helpful structural visualization and analysis tools.
Cross-platform support: CombiGlide supports Linux and SGI. Calculations may run across multiple CPUs to maximize throughput.
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