Computational chemistry has been embraced by drug discovery as a key complementary technology to medicinal and organic chemistry . For instance, several big pharmaceutical companies arrange research divisions into smaller groups of cross-disciplinary researchers including computational chemists as primary stakeholders operating in a biotech environment .
Medicinal chemistry CROs and computational chemistry
What is the situation in small and medium Contract Research Organizations (CRO) with a deep expertise in medicinal chemistry? Some of these CROs have already built computational chemistry efforts in-house or have established collaborations with Computer-Aided Drug Design (CADD) service providers, while some are still reluctant to explore this field. The main reason is unfamiliarity, which often raises two key questions:
- What are the benefits of adding computational chemistry to a drug discovery project?
- Will computational chemistry over-take medicinal chemistry?
There are multiple benefits to consider:
- Computational chemistry can be used to move High-Throughput Screening (HTS) assays from a brute force approach to guided experiments, reducing HTS costs by up to 1,500X as shown by ex-Pharmacia (now Pfizer) .
- Synthesis can also be sped up by allowing medicinal and organic chemists to concentrate on fewer compounds  since in-silico models have shown successful use in qualifying hits from HTS .
- CADD tools allow fast and inexpensive access to different virtual libraries that increase the chances of exploring a wider chemical space.
All the aforementioned examples are translated into the design and optimization of more robust leads.
The answer to the second question is an outright “no”: computational chemistry cannot substitute medicinal chemistry know-how. Computational chemistry provides more insights into ligand-target interactions and this information is very useful for medicinal chemists in the creative process of lead design and optimization.
There are several ways in which a medicinal chemistry CRO can use CADD as complementary technology: It may either build such an effort in-house or establish external collaborations with a preferred partner.
Alternatively, it may establish relationships with several partners on a per-project basis. In case of external partners, several factors need to be considered such as the technology, area of expertise and know-how, costs, trust, flexibility and geographical influence.
In summary, computational chemistry is used as a complementary technology to reduce the costs and increase the efficiency of target-to-hit, hit-to-lead and lead optimization drug discovery stages. In the new collaborative and fragmented drug discovery ecosystem , new opportunities arise to reduce the gap between extremely specialized organizations and consequently improve efficiency in R&D.
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 G. Sliwoski, S. Kothiwale, J. Meiler, E. Lowe, “Computational Methods in Drug discovery”, Pharmacological Reviews, January 2014
 T.J. Ritchie, I.M. McLay, “Should medicinal chemists do molecular modelling?”, feature in Drug Discovery Today, January 2012