Page 169 - CW E-Magazine (1-7-2025)

Interview

CATALYST SCREENING
‘Catalexis unlocks new levels of effi ciency, precision,

and innovation’

atalyst screening is a crucial R&D, and Global Head of Customer
step in the fi eld of catalysis that Solutions R&D for Life Science,
Cinvolves the systematic evalu- Science & Lab Solutions and Chemis-
ation of a range of potential catalysts try, highlights how Catalexis can inte-
to identify the one most eff ective for a grate into workfl ows, making catalysis
given chemical reaction. research faster, more reliable, and
scalable.
Eff ective catalyst screening can
lead to signifi cant improvements in the Excerpts from the interview:
effi ciency and selectivity of chemical
processes. It helps in discovering new Could you share a brief overview of
catalysts that can, for example, operate Catalexis – what inspired its deve-
under milder conditions, thereby reduc- lopment, and how does it address
ing energy consumption and environ- a key pain point in molecule disco-
mental impact. Additionally, it can un- formance of catalysts before experi- very?
veil catalysts that are more robust and mental testing. This can save time
have longer lifetimes, further enhanc- and resources by focusing eff orts on Like a lot of innovation ongo-
ing the economic viability of industrial the most promising candidates. ing at Merck, the origin of Catalexis
processes. traces all the way back to an academic
With the advent of artifi cial learn- collaboration; the field of ligand
Catalyst screening is a particularly ing (AI) and machine learning (ML), and catalyst parameterization was
important part of process route scout- algorithms are being used to analyse inherently interesting and led to an
ing in pharmaceutical drug substance large datasets and predict catalyst per- initial prototype for what later
development. It can provide break- formance, accelerating the discovery became Catalexis.
throughs in problematic synthetic con- process.
versions and leads to processes that are Catalexis was developed to address
more effi cient. The Catalexis catalyst screening one of the most persistent challenges
platform, from Merck, is a smart, data- in molecule discovery – the time and
Several methods are employed in driven solution that signifi cantly resource-intensive process of catalyst
catalyst screening, each with its own enhances the effi ciency of palladium- selection. In drug development, identi-
advantages and limitations: catalysed cross-coupling reactions, fying the optimal catalyst for a chemi-
 High-throughput screening: This such as the Buchwald-Hartwig Ami- cal reaction is critical, impacting yield,
involves the rapid testing of a large nation and Suzuki-Miyaura Coupling. cost, scalability, and availability. Tradi-
number of catalysts under standar- According to the company’s website, tionally, this has required hundreds of
dized conditions. It is highly effi cient this hybrid solution off ers chemists a trial-and-error reactions, often limited
and can quickly identify promising curated set of 23 phosphine ligands, by a chemist’s personal experience and
candidates. a palladium source, and access to a available inventory.
 Combinatorial chemistry: This ap- digital portal, where post-reaction
proach generates a vast library of data can be uploaded for advanced Catalexis transforms this process by
catalysts by systematically varying algorithmic analysis, ranking the integrating Merck’s product expertise
the components and structures. It optimal phosphine ligands for a with AI-driven software. At its core is a
allows for the exploration of a specifi c reaction. user-friendly test kit that works in tan-
wide chemical space. dem with a machine learning algorithm
 In silico screening: Computational In this interview (conducted by trained on the “digital fi ngerprints”
methods are used to predict the per- email), Markus Obkircher, Director of of hundreds of catalysts. This hybrid

Chemical Weekly July 1, 2025 169

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