Product/Service

Target-Driven Drug Design

Source: Discovery Partners International
As a collaborative partner you will team with our experienced in house computational chemists and structural biologists using our exclusive structure and ligand based design tools to optimally solve your problems.
Our computational design services may be accessed through integrated drug discovery collaborations, packaged solutions, or customized stand alone services to meet your specific design and analysis needs.

Integrated Drug Design
As a part of a collaborative discovery program, our experienced computational scientists will utilize the most appropriate computational techniques to ensure the successful outcome of your discovery project. Participants in collaborative discovery programs have the added benefit of dedicated computational scientists throughout all phases of the project, ensuring the most effective integration with the project's chemistry and biology activities.

Packaged Solutions
Packaged solutions addressing common goals in drug discovery are also available to help customers maximize their in-house chemistry and biology programs.

Virtual Screening and Lead Optimization
If the structure of the target or a close homologue is known, our virtual screening and lead optimization services are an effective way to rapidly find and optimize leads. The key elements of this package are:

Pre-screening selection – Our proprietary tools are used to identify a subset of all possible ligands which will be included in a first pass virtual screen. Compounds may be selected to be maximally diverse, mimic known ligands, or include known required functional groups for ligand binding. Compounds may be selected from our compound store used for biological screening, or external suppliers such as the ACD.

Virtual Screening – SurFlex Dock running on our Linux cluster is used to rapidly find a subset of molecules with the best binding characteristics.

Binding Mode Analysis – Refinery is used to cluster the best scoring ligands, explore common and alternative binding modes, and to develop common pharmacophores representing the bound ligands. This information is used to find additional compounds through library searches and to lead optimization chemistry.

SAR development and Lead optimization – After biological screening has been performed we develop a Structure Activity Relationship (SAR) and perform lead optimization through rigorous docking studies of active compounds.

High Throughput Screening Experiment Design and Analysis
If the structure of the target is not known, our high throughput screening experiment design and analysis techniques may be used to rapidly find and optimize leads. The key elements of this package are:

Compound Selection – Our proprietary tools are used to identify those compounds with highest likelihood of showing activity when biologically screened. Compounds may be selected to be maximally diverse, mimic known ligands, or include known required functional groups for ligand binding. Compounds may be selected from our compound store used for biological screening, or external suppliers such as the ACD.

HTS Analysis and SAR development – using Support Vector Machines we can rapidly analyze the results of your screen to determine which molecular properties are most correlated with activity and inactivity. This analysis enables rapid SAR development which is used to guide follow on optimization chemistry.

Customized Stand Alone Services
Customized stand alone services offer the greatest flexibility to those customers seeking to optimize their internal chemistry and biology programs. Tailored solutions to specific problems are available on an FTE plus milestone basis.