Chimatica releases drug screening products

A new in silico drug design company, Chimatica, has released its first collections of pre-selected, target-specific screening compounds to provide novel chemotypes and opportunities for accelerated lead identification and further optimisation.

Selected from a global pool of over three million commercially accessible molecules, the company’s objective approach ensures a high hit-to-lead ratio to give the maximum chance of successful discovery. Chimatica uses logically driven, high-throughput and reproducible computational chemistry experiments to generate high quality targeted libraries with maximum structural diversity.

Access to high-powered large-scale computing facilities enables Chimatica to maximise the potential of in silico drug discovery and design by extending and refining results to create advanced therapeutic screening palettes. Chimatica also supplies general representative sets for high throughput testing which can be designed to find the maximum number of hits for a specific biological target.

In addition, state-of-the-art ADME software is used to profile each dataset in terms of lead like properties as well as drug like properties, including Lipinski Rule of 5, clogP, clogSaq, blood-brain barrier and human intestinal absorption. Chemical and physical properties such as the number of hydrogen bond donors/acceptors, basic nitrogens, the number of acidic centres and molecular weight and size (like Vx) are also considered.

Compounds are highly specific, information-enriched, with maximum chemical diversity. The collections cover the major therapeutic receptor target classes and include kinases, GPCRs and ion-channels.