Examples of data-driven drug discovery
Time is short, pressure is high and when there’s too much information to sort through no one can be effective. Reaxys delivers relevant, actionable results. What more could you want from a workflow tool?
These application notes show how data from Reaxys and Reaxys Medicinal Chemistry can be applied to solve a range of issues in drug development.
Apply Reaxys Medicinal Chemistry to greater effect with
these in silico profiling workflows
Understanding ligand–receptor interactions
In silico studies at the interface of biology and chemistry can help medicinal chemists and pharmacologists identify innovative leads, optimize selectivity issues and select appropriate test conditions. Using the example of serotonin receptors, this application note looks at how in vitro data from Reaxys Medicinal Chemistry facilitate such studies on the interface of biology and chemistry.
Read more about ligand-receptor interactions
Ensuring the safety of new antipsychotics
Antipsychotics have complex pharmacological profiles and adverse events are common with long-term use. New or optimized drugs with better safety profiles are desirable. Learn how the pX values in Reaxys Medicinal Chemistry simplify comparisons between diverse antipsychotics with a view to better avoidance of harmful drug−drug interactions.
Read more about antipsychotics
Re-examining the potential of barbiturates
Derivatives of barbituric acid have diminished in popularity as drugs over the years. Are there really no new indications for these compounds? This paper examines how the pX values in Reaxys Medicinal Chemistry reveal more about the structure–activity relationships of compounds with this classical medicinal chemistry scaffold.
Read more about barbiturates
The versatility of 1,4-benzodiazepines
Using in silico profiling techniques helps to understand the structure–target interactions of compounds. This paper examines how the pX values in Reaxys® Medicinal Chemistry reveal multiple target families for a whole range of drugs with the classical 1,4-benzodiazepine scaffold.
Read more about benzodiazepines
Identifying a polypharmacological profile for phenothiazines
Considerable information for drug repurposing decisions can be gleaned from in-depth comparative assessments of the compound–target affinity profiles of chemical substances. This paper examines how the pX values in Reaxys Medicinal Chemistry help to generate the polypharmacological profile for the phenothiazines.
Read more about phenothiazines (PDF, 1.1mb)
In silico investigation of off-target effects
Early identification of a compound’s potential off-target effects is not just desirable - it is essential for proper strategic planning. Access to comprehensive data and sophisticated informatics tools, such as Reaxys Medicinal Chemistry, enable in silico discovery of such effects, greatly streamlining this important task.
Read more about off-target effects
QSAR modeling of ErbB1 inhibitors using genetic algorithm-based regression
QSAR modeling is a powerful tool in the assessment of new chemical entities. This paper illustrates the use of the Reaxys Medicinal Chemistry knowledgebase to build efficient QSAR models using ErbB1 kinase as an example.
Read more about QSAR modeling
Studying the activity of the thioureas
What is the best way to determine the full panel of activities of drugs? Learn how the Heatmap and pX values in Reaxys Medicinal Chemistry enable in silico studies using the example of multi-target thiourea-based compounds.
Read more about the thioureas
Virtual screening to identify calcium channel blockers
The first marketed selective T-type calcium channel blocker mibefradil was withdrawn due to adverse drug interactions, prompting the search for new scaffolds. This paper describes a workflow using Reaxys Medicinal Chemistry to assess chemical and biological information and the Reaxys Flat File as a source of chemical diversity for ligand-based virtual screening.
Read more about virtual screening
Enabling data-driven decisions for drug development
The goal of Reaxys Medicinal Chemistry is to facilitate the development of
smarter leads - leads with optimal affinity, selectivity and ADMET properties; leads that will not fail in preclinical and clinical phases for reasons that could have been predicted.
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Realize the potential of data-driven drug discovery and development with Reaxys Medicinal Chemistry, which is designed to help you increase research efficiency and ensure a thriving R&D pipeline.
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