Cheminformatics specialists should have a solid grasp of chemical principles (and possibly biology, pharmaceuticals, or polymers), be skilled in using and developing software and designing databases, and know how to apply statistical analysis and other mathematical methods. They must also be good communicators and listeners.

Typical Job Functions

Cheminformatics focuses on storing, indexing, searching, retrieving, and applying information about chemical compounds (e.g., physical properties, spectroscopic signatures, etc.)

Typical work activities of a cheminformatics specialist include:

  • Developing methods for data mining and performing statistical analysis of large datasets
  • Developing methods and capabilities for archiving and retrieving data on molecular structures, reaction pathways, molecular interactions, or other phenomena
  • Collaborating with laboratory researchers to solve problems using data search and retrieval
  • Collaborating with researchers in various fields to integrate information from a variety of disciplines and sources
  • Identifying chemical property classifications and trends from large databases using mathematical techniques
  • Training (in data analysis methods, computer visualization, etc.), teaching courses, or making presentations or conduct workshops at conferences
  • Advising colleagues unfamiliar with the capabilities available to them

In Programming

Cheminformatics programmers solve problems like defining data archival protocols that enable search and comparison of entire spectroscopic profiles (vs. numerical lists of peak positions). They have developed and standardized methods for representing three-dimensional molecular structures that enable searches for compounds having specific features.

In Exploratory Research

Researchers screen databases and libraries that contain both actual and hypothetical chemical compounds. The latter help to guide their exploration by suggesting pathways that don’t exist yet. For example:

Pharmaceutical chemists screen large combinatorial databases for the molecules most likely to provide a specific therapeutic effect.

Polymer scientists extract candidates with the right combination of tensile strength, melting point, toughness, molecular weight, and sustainable synthesis processes from a database containing tens of thousands of real and hypothetical compounds and molecular structures.

Career Paths

Job opportunities in industry typically come from the polymer and chemical industries. (Large chemical companies often outsource their cheminformatics positions.) 

Opportunities for cheminformatics specialists include:

  • Pharmaceutical companies that deal with a high volume of data
  • Companies that specialize in the design of software specifically for computational chemistry
  • Companies that maintain databases for storing and searching chemical structures and for indexing chemical patents, structures, and chemical formulas
  • National laboratories and various government agencies, including those doing research on toxicology and biomedicine
  • Universities and research laboratories in other countries, especially in Europe

Notably, company mergers often create a need for persons skilled in merging databases that have different formats and data entry and retrieval criteria. Being able to navigate the human issues involved (building consensus around a standard format and training users on a new interface) is an important skill.

Getting Started

Someone entering the field of cheminformatics should have a strong background in chemical structures and principles and mathematical techniques (including statistical analysis and graph theory). Students or recent graduates with an interest in research may take internships in their area of specialization. Some institutions offer formal degree programs in cheminformatics (i.e., graduate certificates, bachelor's and master's degrees, and Ph.D.s).

Useful skills to enter the field of cheminformatics include:

  • Advanced computer skills, including clustering methods, database use, database structures, and knowledge of UNIX and Structured Query Language.
  • Proficiency in Python computer language (for image manipulation and extracting information from databases)

Formal education requirements vary according to job function, as follows.

  • For those interested in focusing on the IT side (i.e., developing and maintaining software, performing computations, supporting facility users), a bachelor’s or master’s degree is typically required.
  • Research and supervisory positions require a doctoral degree, often with several years of postgraduate experience. (Postdoctoral fellowships are one way to gain this experience.)

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