Drug Discovery Services

• Design and discovery of patentable small molecule drug candidates
  • Medicinal chemistry
  • Hit discovery through 2D and 3D similarity and proprietary TIDEA high affinity discovery technology. Includes identification from commercial sources, IP analysis (are derivatives patentable?), purchase and QC using NMR and LC/MS.
  • Redesign of leads for improvement in metabolic activity, oral bioavailability, and other ADMET characteristics.
  • Lead expansion through 2D and 3D similarity and proprietary TIDEA high affinity discovery technology.
• Exclusive custom synthesis of small bioactive organic molecules
  • 10mg to 1g scale for discovery
  • Scaleup to 100g for development
  • Consultation services to assist other laboratories with further scaleup to multikilogram quantities and GMP manufacturing.
• Crystal growth and x-ray crystallography for small molecules.
• Determination of absolute configuration of chiral drug candidates through NMR and x-ray crystallography.
• IP assistance
  • Providing detailed synthetic procedures and analytical data to meet the requirements of your patent applications arising from the drug discovery chemistry.
• Grant application assistance
  • Expert writing and editing of the medicinal chemistry, synthetic chemistry, and drug discovery or probe discovery portions of grants and contracts with small bioactive molecule objectives.

TIDEA (Target Independent Drug Enhancement Algorithm) is an in-silico screening computer program that distinguishes potent small molecule inhibitors from weaker inhibitors that bind the same target. In sharp contrast to conventional QSAR and docking-based approaches, TIDEA requires only the 2D structure of the small molecule. TIDEA predicts relative adhesiveness rather than shape complimentarity: it does not require knowledge of the target structure, target identity, or bioactivity of related small molecules (SAR). Selection of small molecules with high TIDEA scores increases average potency and drug-like character without decreasing small molecule structural diversity or target diversity, making it ideal for initial filtering of universal libraries and corporate compound collections prior to biological screening.

A slide presentation describing the TIDEA is attached here in .ppt and .pdf formats.

Since 2006, Focus Synthesis has been a contract research organization/chemical manufacturer. Our laboratory space in San Diego, California is used for custom medicinal chemistry and synthesis of rare chemicals for our catalog. The new synthetic laboratory is suitable for small scale (1 mg to 50 grams) synthesis of exclusive custom synthesis items and Special Order (nonexclusive custom) catalog items. Our in-house strengths include distinctive molecules with the following functional groups and side chains: aryl bromide and boronic acid (especially heterocycles) for Suzuki-Miyaura cross-coupling, alkoxyamine, aryl iodide, alkyne (for Sonogashira cross-coupling), bromoketone, sulfonyl chloride, difluoromethoxy, and others. Our in-house laboratory is particularly strong in unsual heterocyclic building blocks and synthons derived from azetidine, isothiazole, oxetane, pyridine, pyridazine, and a wide variety of exotic hetercycles.

Supplementing these in-house capabilities, Focus Synthesis will continue to use its established relationships with a world-wide network of suppliers to identify the best match for your requirements for custom synthesis projects. Focus Synthesis will determine which supplier is most appropriate in terms of synthetic capabilities, timing, price, and desired level of purity. Focus will add value by taking care of synthetic route design and follow-up with the synthetic laboratory to ensure timely delivery of product with the desired specifications, and ensuring that all of the required analytical and spectroscopic work is done.

Focus Synthesis custom outsourcing emphasizes small organic molecules made on scales from 1 mg to 1 kg under non-GMP conditions. However, Focus Synthesis has also arranged outsourcing of other services, including pilot plant scale synthesis up to 100kg.

Focus Synthesis now offers confidential building block design services to help meet your specific requirements for diversity and property space coverage in medicinal and high-throughput chemistry. The synthetic intermediates made through Synthon Design Services^SM, known as SDS Building Blocks^TM, will be substantially distinct from commercially available building blocks. All rights to the molecules and their method of synthesis will be made available to you, and your will be able to specify a period of exclusivity (no listing in the Focus Synthesis catalog) ranging from 6 months to 6 years. Differentiation from commercial building blocks will be based on Rare and Unique Substructures^TM, ultrarare substructures (RubySynthons^TM), exotic heterocycles (RubyScaffolds^TM), rare molecular graphs (RubyShapes^TM), and Cheminformatic Gap Fillers^TM. More detailed descriptions of the corresponding catalog products can be found on the About Page.

A more focused service, also requiring the protection of a nondisclosure agreement, would provide the most useful diversity by identify building blocks that are distinct relative to your corporate compound collection as well as commercial databases. SDS Building Blocks^TM will be designed to meet other specifications that you define, such as PSA, ClogP, FW, EA, type of functionality, ring system, complexity, rule-of-five, etc.

Care will be taken to ensure synthetic accessibility. If warranted, in-house trial runs of key synthetic steps can be carried out in house on small (~100 mg) scales to better determine feasibility. In-house custom synthesis of larger quantities (up to 20 grams) by Focus Synthesis will be provided as an option. Part of the design cost will be discounted if you choose Focus Synthesis to synthesize the SDS blocks^TM.