Drug Discovery

Computer-aided drug design plays a vital role in drug discovery and development, and has become an indispensable tool in the pharmaceutical industry. As molecular databases of compounds and target structures are becoming larger and more and more computational screening approaches are available, there is an increased need in compute power and more complex workflows. Thus artificial intelligence gains a great attention in pharmaceutical application scenarios. Whether analyzing small molecules, peptides, proteins, oligonucleotides or antibodies, CD ComputaBio provides full service and strategic support for companies seeking to apply In Silico Drug Discovery methods. We have access to industry standard hardware and software to apply computational chemistry, molecular simulations, and chemical informatics methods to your projects. Our team will work with you to design experiments and get the results you need to make critical decisions and advance your projects.

Figure 1 In Silico Drug Discovery

Our AI drug discovery (AIDD) platform can generate new chemical entities utilizing accumulated experimental data, pharmacophore models and machine learning techniques. We also focus on the current methodological strategies in computer-aided drug discovery and design. Our team can perform fast and accurate in silico screening of drug candidate compounds, target profiling, compound structure scoring in de novo design, and other related calculations. These drug discovery services include but not limited to:

• Drug-Target Relationship Analysis
• Drug-Drug Relationship Analysis
• Drug-Disease Relationship Analysis
• Drug Target Identification
• Drug Combinations Analysis and Prediction
• Drug Database Searching

Our integrated drug discovery approach enables an efficient navigation of the early discovery process, spanning hit identification, hit-to-lead, and lead optimization.

• Drug Design (Structure-Based, Fragment-Based and Ligand-Based Approaches)
• High-Throughput Virtual Screening
• Chemical Compound Libraries Development
• Protein Structure Modeling (Protein Homology, Biologics/Antibody, Pharmacophore)
• Quantitative Structure Activity Relationships (QSAR, SAR Analysis and Development, 3D-QSAR service)
• Chemical Informatics
• Molecular Dynamics Simulations
• Free Energy Calculations
• Drug PK/PD Modeling

Why choose us?

• Industry-standard software and hardware.
DataWarrior, Canvas Scaffold hopping, Core Hopping Homology modeling, Swiss-Model, Modeller, Prime (Schrödinger), BLAST Molecular dynamics, geometry optimization, GROMACS, etc.
• Advanced design concepts and tools to streamline drug discovery, development, and optimization.
• Experienced scientists expertly coordinate medicinal chemistry, synthetic chemistry, biology, structural biology, DMPK, in vivo pharmacology, and formulation teams.
• Strong track record of success.

CD ComputaBio has the full capability set to help you with your In Silico Drug Discovery needs. Our services can be contracted under confidentiality terms as well as other specific conditions agreed with the customer. Please contact us for more details.