Prediction to Preclinical

Chemistry Tools to Accelerate Drug Discovery​

Chemistry in Drug Discovery

Drug discovery chemistry is an interdisciplinary field combining synthetic chemistry, organic chemistry, computational chemistry, medicinal chemistry, and analytical chemistry in drug discovery. In recent years, combinatorial chemistry and high-throughput screening have made compound design and synthesis for lead discovery significantly more efficient. In addition, computer-aided drug design (CADD) for structure-based and ligand-based drug design has drastically reduced the time and costs involved in discovery chemistry.

We understand the challenges and risks involved in small molecule drug discovery from prediction to preclinical. Whether exploring the chemical space, rapidly analyzing large chemical compound libraries or retrosynthetic planning for hit identification, to lead optimization and compound synthesis, to final testing and quality control, we support all stages of the drug discovery workflow.  

Discover our comprehensive range of core chemical products and sustainable alternative, innovative technologies, and digital solutions designed to help you navigate the complexity of developing new drug candidates.

Explore Our Chemistry Solutions for Drug Discovery

Reaction Design

Two scientists performing research in chemistry in drug discovery examining a reaction design image on a computer
Design & optimize chemical reactions to synthesize selected molecules with our advanced tools

Chemical Synthesis

Chemist performing chemical synthesis with a reactant in a fume hood in the lab.
Explore our broad selection of products and enabling technologies for chemical synthesis

Purification & Analysis

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Browse an extensive range of high-quality products for purifying and analyzing your molecules

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Learn more about DNA-encoded libraries (DEL) developed by our partner DyNAbind that allows simultaneous screening of compounds for effective hit and lead discovery.

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Find the most relevant pathways for known and novel molecules based on your search criteria with SYNTHIA Retrosynthesis Software.

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Learn about common C–H functionalization reactions to predict where and how to apply them and further explore the field.

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External Resources

ACS Catalysis:It Is Not All about the Ligands: Exploring the Hidden Potentials of tBu3P through Its Oxidative Addition Complex as the Precatalyst
Learn more about a series of oxidative addition complexes with a general formula (tBu3P)Pd(Ar)X, as a class of precatalysts for challenging coupling reactions.

Organometallics: Convenient One-Pot Synthesis of L2Pd(0) Complexes for CrossCoupling Catalysis
Learn about two new methods to produce L2Pd(0) catalysts including (tBu3P)2Pd(0) precatalyst in excellent yield and purity.

Chemical Reviews: Emerging Trends in Cross-Coupling: Twelve-Electron-Based L1Pd(0) Catalysts, Their Mechanism of Action, and Selected Applications
Explore the development of various emerging technologies for generating L1Pd(0) catalysts, wherein L is a tertiary phosphine or NHC ligand.

ACS Catalysis: The Resurrection of Murahashi Coupling after Four Decades
Gain a comprehensive update on the renaissance of Murahashi coupling in conjunction with the development of appropriate reaction conditions.

ACS Catalysis: Tunable Unsymmetrical Ferrocene Ligands Bearing a Bulky Di-1-adamantylphosphino Motif for Many Kinds of Csp2–Csp3 Couplings
Read about the synthesis of MPhos ligands, and their corresponding (MPhos)PdCl2 pre-catalysts applicable in for Csp2–Csp3 couplings.


ACS Catalysis: Design and Application of a Screening Set for Monophosphine Ligands in Cross-Coupling
Explore a tool set developed to aid the search of optimal catalysts in the context of phosphine ligands.

Journal of Organometallic Chemistry: DOZN 2.0: A quantitative green chemistry evaluator for a sustainable future
Learn about DOZN 2.0, a unique web-based greener alternative scoring matrix, also known as a quantitative green chemistry evaluator.

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