De novo drug design is a cutting-edge approach in drug discovery that involves the computational generation of entirely new molecule structures with desired pharmacological properties. This method eliminates the need for existing molecular templates, allowing for the creation of diverse and potentially groundbreaking drug candidates. De Novo Design offers a creative and systematic approach to molecule and drug discovery, enabling the development of innovative compounds that may not have been accessible through traditional methods of drug design.
Figure 1. Schematic of the interplay of two approaches in computational drug discovery: virtual screening and de novo design. (Liu X.; et al. 2020)
Introduction of De Novo Design
De Novo drug design refers to the process of designing novel drug molecules with desired pharmacological properties without relying on existing molecular templates. This innovative approach leverages computational methods to generate diverse and optimized molecular structures, considering factors such as target specificity, binding affinity, and pharmacokinetic profiles. By combining principles of chemistry, biology, and informatics, De Novo drug design offers a forward-looking strategy to accelerate drug discovery and development processes.
| Types |
Description |
| Novelty |
Creating structurally unique molecules with customized properties tailored to specific targets and therapeutic indications. |
| Efficiency |
Accelerating the lead discovery phase by bypassing traditional hit-to-lead optimization steps and focusing on a tailored design from the outset. |
| Target Specificity |
Designing molecules with high affinity and selectivity for biological targets, minimizing off-target effects, and improving therapeutic outcomes. |
Our Service
At CD ComputaBio, we specialize in providing comprehensive De Novo Design Services to pharmaceutical companies, research institutions, and biotechnology firms seeking to innovate in drug discovery. Our service is designed to address the unique challenges of target-specific drug design, offering tailored solutions to meet the diverse needs of our clients.
Target Structure Preparation
We help in preparing the 3D structure of the target using software tools such as homology modeling or molecular dynamics simulations.
Ligand Design
Ligand Design: Our experts generate novel ligand structures based on the information derived from the target structure.
Optimization and Validation
CD ComputaBio uses advanced optimization methods to improve the accuracy of the designed drug molecules. We also perform validation checks on the designed molecules through molecular docking or molecular dynamics simulations.
In Silico Screening
We offer services for virtual screening of the designed molecules to rank them based on their binding affinity and also carry out in silico ADMET predictions to evaluate the properties of these molecules.
The Process of De Novo Design
Target Identification - Define the target protein and identify specific binding sites or regions of interest.
Virtual Screening - Utilize virtual screening methods to identify potential scaffolds and building blocks for molecule generation.
Molecular Generation - Employ de novo molecular design algorithms to generate diverse and structurally unique candidate molecules.
Evaluation and Optimization - Evaluate generated molecules based on desired properties, such as binding affinity, ADMET profiles, and structural integrity.
Selection of Lead Candidates - Identify top-ranking molecules as lead candidates for further experimental validation.
Advantages of Our Services
Efficiency
Streamline the drug discovery process by rapidly generating diverse and tailored compounds for lead optimization.
Cost-Effectiveness
Reduce time and resource investments in traditional trial-and-error approaches by leveraging computational predictions.
Innovation
Unlock new avenues for drug development by exploring uncharted chemical space and designing molecules with unique properties.
Risk Mitigation
Minimize the risk of failure in preclinical stages by selecting lead candidates with optimized profiles early in the development cycle.
CD ComputaBio is your trusted partner in pioneering de novo drug design solutions that redefine the landscape of drug discovery. With a focus on innovation, expertise, and tailored approaches, we empower our clients to explore new frontiers in drug development and unlock the potential of computational design in creating novel therapeutics. Choose CD ComputaBio for cutting-edge de novo design services that drive progress, inspire breakthroughs, and shape the future of medicine. Contact us today to embark on a journey of discovery and innovation in drug design.
Reference:
- Liu X.; et al. Computational approaches for de novo drug design: past, present, and future. Artificial Neural Networks. Humana, New York, NY, 139-165.
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