Integrated Discovery Services

Integrated Drug Discovery employs and connects scientists' expertise in Medicinal Chemistry, Synthetic Chemistry, Computational Chemistry, AI/ML, Molecular Biology, Structural Biology, and Bioanalytics to deliver the drug candidates fast and efficiently. Our strategic collaboration with the major chemistry provider Enamine and biology provider Bienta allows us to expedite each project from the early start to the newly developed pre-clinical candidates. The accelerated Design-Make-Test-Analyse Cycle, a key component of Integrated Drug Discovery, allows us to accomplish each cycle within 10-15 business days.
Target Analysis and Druggability Assessment
Molecular Biology Cell Lines Protein Production Structure-based Assessment Allosteric Sites Prediction PPI Modulation
Hit Identification
Assay Development (cell-based, biochemical, biophysical) HTS Fragment Screening DNA-encoded libraries-ML-CS Crystallography Screening Giga-scale-ML-assisted Virtual Screening
Hit Expansion, SAR by catalog
ML-assisted SAR 2D/3D QSAR Custom Spaces Scaffold hopping 3D Pharmacophore similarity Steered MD ADME/Tox predictions
Hit-to-lead
Computer-aided drug design Generative ML Custom Library Design and Synthesis Scaffold Decoration Selectivity (off-target activity) ADME Profiling In vitro and in-vivo DMPK
Lead Optimization
Holistic design Custom Library Design and Synthesis Custom Synthesis ADME Profiling In vitro and in-vivo DMPK Accelerated Design-Made-Test-Analise Cycle
Preclinical Studies
Safety Profiling Receptor Profiling Ligand binding Additional in vitro and in-vivo characterization Scale-up candidates Synthetic optimization of candidates Metabolic and impurity identification synthesis
DMTA cycle
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DMTA cycle
Design
Medicinal/Computational Chemistry, AI/ML Holistic design
CADD/QSAR
ML-modeling
Generative AI
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Make
Synthetic Chemistry The largest Stock of BBs and reagents
Cutting-edge synthesis technology
Billions of MADE compounds
Parallel chemistry
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Analyze
Program Management The joint team of experts in Medicinal chemistry, computational chemistry, AI/ML, data science to analyze and interpret the results
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Test
Biology Biochemical, biophysical, cell-based assays
In vitro and in-vivo DMPK
ADME
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What is Integrated Drug Discovery?

Integrated Drug Discovery is an approach widely used in modern drug development processes, aiming to combine biology, chemistry, cheminformatics, pharmacology, and other scientific disciplines. This strategy focuses on creating novel therapeutic solutions in a cost-effective and time-efficient way.

Our Integrated Drug Discovery Process

Chemspace is a global provider of integrated drug discovery services. We utilize advanced computational chemistry, bioinformatics, and machine learning tools for the early stages of the drug discovery pipeline, from hit identification to lead optimization. Owing to our close partnership with the world leader in chemical synthesis and biology services, Enamine, Chemspace can also cover the steps of biology and organic synthesis of compounds.

Target Identification and Validation

Starting from the target analysis and druggability assessment, we provide a wide range of services including:
  • Molecular biology,
  • Cellular assays,
  • Protein production,
  • Structure-based assessment,
  • Allosteric sites prediction,
  • PPI modulation
This step is crucial in drug discovery since it defines the ‘what’ of the therapy and ensures biological relevance.

Hit Identification and Optimization

The next steps are hit identification and validation that serve as starting points for finding potential drug candidates. The main goal of these stages is to identify small molecules that can bind to the protein of interest and confirm their selectivity and biological relevance. These processes are essential components of an integrated drug development approach, ensuring an efficient transition from discovery to clinical studies. To identify high-quality hit molecules, at Chemspace we combine advanced approaches like DEL-ML, molecular docking, and virtual screening for exploring ultra-large chemical spaces.

Lead Optimization

The lead optimization stage is aimed at enhancing the properties of the identified hit compound to make it suitable for a drug target. The main objectives of lead optimization are:
  1. Optimize the pharmacokinetics profile of the molecule (ADME)
  2. Improve potency and efficacy
  3. Ensure that the molecule can be synthesized efficiently
  4. Reduce the level of toxicity of the drug candidate

Preclinical Development

Preclinical studies are crucial to ensure that only the most promising candidates will pass to clinical trials, thereby reducing the risk of failure. To effectively characterize the safety profile of the drug candidate, it undergoes a series of in vitro and in vivo studies.

Why Choose Our Integrated Services?

Accelerated DMTA Cycle
We implement Design Make Test Analyze cycles within just 10-15 business days to create a fully integrated and iterative process for accelerating and improving decision-making throughout the drug development process.
Professional Expertise
Our team brings together scientists from the fields of medicinal chemistry, AI/ML, molecular biology, and bioanalytics, ensuring every step of the integrated drug discovery workflow is informed by top-tier experts.
Ultra-large Chemical Spaces
Chemspace provides access to the ultra-large chemical spaces like Freedom Space 4.0 (142 billion molecules) and Enamine REAL Space (77 billion molecules) for efficient hit identification and hit expansion studies.
Rapid Synthesis
Through our strategic partnership with Enamine, our clients get rapid chemical synthesis of the compounds of interest within 4-5 weeks with a high synthesis success rate.
Comprehensive Approach
We at Chemspace cover every stage of early drug discovery – from target identification and analysis up to preclinical studies. Besides, we guarantee 24/7 communication support and a flexible, client-oriented approach to meet the unique needs of every project.

Frequently Asked Questions

How does Integrated Drug Discovery differ from traditional drug discovery methods?

The traditional drug discovery pipeline is more step-by-step and slower to adapt than integrated drug discovery, which represents an iterative and faster approach.

What is the typical timeline for an Integrated Drug Discovery project?

The timeline for an integrated drug discovery project is highly dependent on strategy taken for both in silico hit identification and optimization and in vitro hit validation.

How do you ensure the confidentiality and protection of our intellectual property?

We do not claim any intellectual property on the findings obtained in course of an integrated drug discovery project that is ensured in Master Service Agreement (MSA).

What sets your Integrated Drug Discovery services apart from others?

  • Seamless access to the ultra-large chemical spaces like Freedom Space 4.0 or Enamine REAL Space
  • Implementing AI/ML-driven approaches
  • Rapid organic synthesis and biological validation
  • Tailored business models (FTE, FFS)