At Creative Bioarray, we leverage cutting-edge Computational Chemistry and Computer-Aided Drug Design (CADD) to significantly accelerate your early-stage drug discovery projects. Our CADD services integrate advanced in silico modeling with experimental synthesis and biology, transforming slow, empirical processes into rapid, data-driven decisions.
The Power of CADD in Drug Chemistry
Computer-Aided Drug Design (CADD), also known as computational chemistry, involves the use of advanced molecular modeling, bioinformatics, and cheminformatics tools to expedite all aspects of modern drug discovery. CADD can be applied at many stages in a medicinal chemistry project, from target identification and validation to hit identification and lead optimization. These in silico approaches can be combined and iteratively integrated with experimental data to efficiently focus and prioritize synthetic and biological effort.
In medicinal chemistry, CADD encompasses two primary strategies:
- Ligand-Based Drug Design (LBDD): Predicts new analogs with desired activity based on known active compounds, searching for shared pharmacophoric features that can then be used to establish structure–activity relationships (SAR). Quantitative structure-activity relationship (QSAR) modeling is one of the most popular ligand-based computational approaches used to design better drugs.
- Structure-Based Drug Design (SBDD): Utilizes the knowledge of the three-dimensional structure of a biological target, typically determined from X-ray crystallography, NMR, or more recently cryo-EM, to design ligands that bind optimally to active or allosteric sites.
Our CADD Services
Virtual Screening & Hit Identification
Go beyond physical HTS limitations. We perform high-throughput in-silico screening of millions of commercially available compounds against your target to prioritize a focused set of high-probability hits for biochemical testing, enriching your hit rate and accelerating discovery.
Hit-to-Lead and Lead Optimization
Turn initial screening hits into fully validated, drug-like lead series. We can use computational SAR analysis to recommend specific chemical modifications that will improve potency, selectivity, and/or physicochemical properties to support further developability.
Target Analysis and Binding Site Characterization
Gain deep insights into your biological target. Our target analysis and binding site characterization workflows can be used to identify and characterize the most important functional pockets and residues for key interaction in your target, including allosteric sites.
Molecular Docking & Binding Mode Analysis
Learn how and why a ligand binds to a target. We can use molecular docking and binding mode analysis to predict the binding pose, orientation, and key intermolecular interactions (hydrogen bonds, hydrophobic contacts, etc.) that drive affinity and specificity between a ligand and protein target.
Protein Modeling
Build homology models and refine structures using molecular dynamics for accurate target representation.
In-Silico ADMET & DMPK Profiling
Fail early, cheaply, and in silico. We employ robust QSPR models to predict critical Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) and Drug Metabolism and Pharmacokinetics (DMPK) parameters—such as metabolic stability, permeability, and hERG liability—enabling you to deselect problematic compounds early.
Service objectives
- Accelerate hit identification and lead optimization.
- Minimize experimental costs through accurate in silico predictions.
- Enhance compound quality by balancing potency, selectivity, and drug-likeness.
- Support data-driven decision-making throughout discovery programs.
Why Partner with Us?
State-of-the-art computational platform: Molecular dynamics, quantum mechanics/molecular mechanics (QM/MM) & AI-assisted modeling.
Expert team: Experienced computational chemists and structural biologists with a deep understanding of drug discovery.
Flexible, customized workflows: Tailored CADD solutions designed to fit your client's target class, project goals, and data availability.
Seamless integration: Fully compatible with our in-house medicinal chemistry, bioassay, and ADMET services for complete end-to-end discovery support.
FAQ
When should I consider using CADD services in my project?
CADD adds value at nearly every stage. It is most commonly applied during hit identification (virtual screening), hit-to-lead expansion, and lead optimization to guide synthetic efforts. It can also be used earlier for target validation and later for assessing potential off-target effects.
What information do you need to start a structure-based design project?
The ideal starting point is a high-resolution 3D structure of your target (e.g., a crystal structure, Cryo-EM map, or a high-quality homology model). We also require any existing biochemical assay data and information on known active compounds or inhibitors.
How reliable are the computational predictions?
Our workflows use validated modeling approaches and are supported by iterative experimental feedback to ensure reliability and predictive accuracy.
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