BIG CHEMICAL DATA

BIG CHEMICAL DATA

The pharmaceutical industry is currently going through a revolutionary change: the quest for new drugs, characterized by mass communication and mass publication, is mapping out a novel and exciting scientific landscape. At the present time, every chemicals provider has a list of chemicals that are freely accessible via the internet. And while some proprietary data still remains inaccessible to the public, especially data detailing molecular composition, the intellectual property climate has changed – and indeed is changing – considerably. For example, it is presently possible to access patent information on-line. What is more, new data on the behaviour of molecules is presently being published on an unprecedentedly massive scale. In many cases, this data is freely available. An example that might be particularly indicative of the ongoing revolution sweeping through the pharmaceutical industry is the small-molecule database CHEMBL. This repository, which is curated by the European Bioinformatics Institute, allows users to freely access, search, sort and store molecules that have drug related properties. Subsequently, CHEMBL exquisitely facilitates automated data-mining.

CULGI B.V. AND BIG DATA

The current wealth of information on chemical properties is extremely beneficial to the quality and range of Culgi B.V.’s products. Because big data can be used to calibrate and validate new algorithms, it is certain that the future will witness an accelerated discovery of new chemicals, new materials, new drugs and new automation processes.

Culgi B.V. has at present constructed a database containing over 10 000 molecules; all of these have been selected from thermodynamic datasets. The molecules in Culgi B.V.’s database have moreover both been characterized, or ‘categorized’, according to their computed electronic profiles and structurally optimized with quantum calculations. Culgi B.V. intends to use its annotated database to develop a unitary automatic protocol that can instantly predict the key properties – such as the ‘affinity’ or the ‘chemical stability’ – of new molecules. Culgi B.V.’s chemicals database might be employed directly to research detergents, pharmaceuticals and crude oil. The database might also readily facilitate scientific enquiries into matters such as toxicity prediction, environmental control and regulatory affairs (such as EU REACH).

In addition to data analysis, Culgi B.V. is also investing in data generation. The company is currently building a portfolio with regard to data managing. The aim is construct a diverse set of tools that can manage data automatically and autonomously. Culgi B.V.’s intention to expand the ergonomics and the automation of its computational services is closely linked to its interest in lab automation, cloud services and inter-operability. Tersely put, one might say that Culgi B.V. is a company that can assist in making sense out of numbers; it ensures the right researchers have the right information, regardless of how that information is initially organized.

Becoming our partner

If you are interested in joining our efforts to build the Culgi B. V. chemical database, or if you would like to enhance your own data using our advanced analytic methods, please contact us by clicking on the hyperlink.