The impact of chemoinformatics on drug discovery in the pharmaceutical industry

ABSTRACT

Introduction: Even though there have been substantial advances in our understanding of biological systems, research in drug discovery is only just now beginning to utilize this type of information. The single-target paradigm, which exemplifies the reductionist approach, remains a mainstay of drug research today. A deeper view of the complexity involved in drug discovery is necessary to advance on this field.

Areas covered: This perspective provides a summary of research areas where cheminformatics has played a key role in drug discovery, including of the available resources as well as a personal perspective of the challenges still faced in the field.

Expert opinion: Although great strides have been made in the handling and analysis of biological and pharmacological data, more must be done to link the data to biological pathways. This is crucial if one is to understand how drugs modify disease phenotypes, although this will involve a shift from the single drug/single target paradigm that remains a mainstay of drug research. Moreover, such a shift would require an increased awareness of the role of physiology in the mechanism of drug action, which will require the introduction of new mathematical, computer, and biological methods for chemoinformaticians to be trained in.

KEYWORDS:

• Chemoinformatics
• polypharmacology
• polyspecificity
• molecular modeling
• artificial intelligence
• big data

Article highlights

• The discovery of new drugs is an expensive and time-consuming process.

• Chemoinformatics has helped to shortening this timeline.

• The chemoinformatics field have evolved alongside the needs faced over time; from library design to the prediction of complex and correlated biological endpoints.

• To advances on the chemoinformatics field requires avoidance of reductionistic approaches.

Declaration of interest

The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.

Referee Disclosures

Peer reviewers on this manuscript have no relevant financial or other relationships to disclose.

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.

Additional information

Funding

The authors are funded by the Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México (Grant No. IN210518).