How to modernize combinatorial chemistry

The BIOVIA customer outlined in this article is one of the world’s largest pharmaceutical producers, which has a diverse global network of manufacturing sites and research groups. The organization’s goal is to investigate, create, and produce various medications, vaccines, and consumer healthcare items.

It consistently takes the lead in implementing innovative techniques to advance its R&D capabilities, boost its R&D productivity, and further its objective to tackle some of the most challenging issues in medicinal chemistry.

Challenge: Efficiently selecting new lead compounds

Choosing which drug-like compounds to employ as a starting point for a new lead compound is a significant challenge for medicinal chemists working in the life science sector. The candidates must meet several essential criteria, including size, synthesizability, and safety.

Pharmaceutical companies can now compile virtual libraries of related compounds due to combinatorial chemistry, making it easier for researchers to focus on the compounds that best meet their requirements.

A large team of medicinal and computational chemists had previously been assigned to manage this BIOVIA customer’s combinatorial library, which contained tens of thousands of distinct substances.

This library had to be frequently updated to reflect the most recent modifications to the regulatory and R&D strategy. The management team, therefore, needed to evaluate the millions of compounds available from various suppliers and narrow them down to satisfy the necessary parameters of the customer.

The customer maintained a highly-selective, three-phase approach for potential purchases of new compounds to guarantee that candidate compounds fulfilled researcher demands. It focused on selecting candidates based on various business objectives (such as cost) and specific physicochemical descriptors. This process was repeated every year.

However, maintaining the right balance between these commercial and scientific objectives frequently resulted in screens being run several times. These unsuccessful runs resulted in increased pressure to complete projects on time and within budget, which decreased productivity and raised the possibility of analysis errors.

Running the library was costing this client tens of millions of dollars annually. To resolve this issue, company management decided to explore techniques to automate the labor-intensive, unprofitable steps of the process to streamline compound selection for the library.

We wrote screening templates and tools within (BIOVIA Pipeline Pilot). This is the most cost-effective tool I have ever had. It completely saved our sanity.

Director, R&D, Global Pharmaceutical Producer

Solution: Pipeline Pilot to automate candidate screening

For the customer’s high-throughput screening processes, BIOVIA Pipeline Pilot compartmentalizes its data on its wide variety of chemical compounds and controlled substances. This has allowed for a pharmacophoric approach to candidate selection and helped alleviate any potential problems with legislative changes.

Pipeline Pilot enabled this client to accomplish its goals of archiving compound collections based on various criteria, such as desirable physicochemical qualities, molecular complexity, and synthesis cost.

Based on a specific portfolio of targets and potential compounds, the customer could estimate which compound in its library would yield the most return by creating a mathematical model within BIOVIA Pipeline Pilot that parameterized historical screening data.

The client could manage its supply chain of external companies more easily. Through filters and caches created in Pipeline Pilot, the team has removed mistakes in the acquisition processes and compound collection protocols.

The client has reduced employee turnover and streamlined procedures by removing the tedious obstacles associated with these processes. One team member claims that this has “completely saved their sanity.”

Result: A streamlined process for combinatorial chemistry

The customer has created efficient protocols to streamline its chemical compound collection processes using BIOVIA Pipeline Pilot. It eliminated several bottlenecks in its automation facilities, lowered overall operational costs, and ultimately completely altered the scope of its processes.

With these transitional adjustments, the client increased its compound library by 55% and cut maintenance expenditures by over 50%.

This customer’s team now has efficient and effective access to high-throughput screening data and an automated and improved input method for determining chemical compound collection. This has led to enhanced synchronization and continued vetting of its compound collection processes.

How to modernize combinatorial chemistry?

Image Credit: BIOVIA, Dassault Système

About BIOVIA, Dassault Systèmes

BIOVIA™ provides global, collaborative product lifecycle experiences to transform scientific innovation. Our solutions create an unmatched scientific management environment that can help science-based organizations create and connect biological, chemical and material innovations to improve the way we live.

The industry-leading BIOVIA portfolio integrates the diversity of science, experimental processes and information requirements, end-to-end, across research, development, QA/QC and manufacturing. Capabilities include Scientific Informatics, Molecular Modeling/Simulation, Data Science, Laboratory Informatics, Formulation Design, BioPharma Quality & Compliance and Manufacturing Analytics.

BIOVIA is committed to enhancing and speeding innovation, increasing productivity, improving quality and compliance, reducing costs and accelerating product development for customers in multiple industries.

Sponsored Content Policy: publishes articles and related content that may be derived from sources where we have existing commercial relationships, provided such content adds value to the core editorial ethos of News-Medical.Net which is to educate and inform site visitors interested in medical research, science, medical devices and treatments.

Last updated: Oct 11, 2022 at 9:41 AM


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