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Cheminformatics

Specs has built up extensive knowledge and experience in Cheminformatics during the past years. By using commercial as well as proprietary, in-house developed software to evaluate millions of structures offered each year, Specs enables companies to select the most drug-like and diverse compounds for their lead discovery programs.

When requested by a customer, all available software tools can be used to create appropriate focused or targeted libraries from the Specs compound inventory. Specs can also provide consulting services for selecting compounds from third party suppliers.

The Cheminformatics group offers the following services:

  • Compound selection
  • Diversity analysis
  • Analog and pharmacophore searching
  • Calculation of physico-chemical properties

Compound selection

Specs has huge experience selecting compounds from large databases. Every year Specs analyzes more than 1.5 million structures for their pharmacological relevance. Such selections can be performed for a customer on a consultancy basis.

Diversity analysis

The diversity of a compound library remains a critical parameter for the success in a screening project when little is known about the target. Specs has a lot of experience in utilizing various approaches to assess the diversity of a compound library (by clustering or using Principal Component Analysis). These analyses can be performed on a consultancy basis.

Analog and pharmacophore searching

The follow-up on hits that have been identified is very important in a screening project. In order to establish a structure-activity relation for identifying better ligands, analogue and pharmacophore searches are of great importance. These searches can be performed by Specs using the Specs' stock or any other library.

Calculation of physico-chemical properties

In early drug discovery the assessment of calculated physico-chemical properties becomes increasingly important when selecting compounds for further development. A number of programs have been developed to calculate physico-chemical properties such as LogP, LogS, etc. These properties are used while making selections of compounds. Specs can actually calculate physico-chemical properties for customers on a consultancy basis. ยค

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