At Life Seq Data, we provide end-to-end computational drug discovery services, from data collection and preprocessing to advanced analysis and prediction. Our expertise in computational bioinformatics allows us to support researchers, scientists, and pharmaceutical companies in accelerating and economizing the drug discovery and development process. With over 229 worldwide clients, 287,219+ datasets analyzed, 191 qualified researchers, and 32,520+ satisfied orders processed, we are dedicated to delivering high-quality, impactful results.
Our Services:
- Target Identification Services: Identify potential drug targets using advanced bioinformatics techniques to analyze genomic, proteomic, and transcriptomic data.
- HIT Discovery Services: Discover initial hits using virtual screening and molecular docking to find compounds with desired biological activity.
- Lead Optimization Services: Optimize lead compounds to improve their pharmacokinetic and pharmacodynamic properties.
- 3D Structure Prediction Services: Predict the three-dimensional structures of proteins and other biomolecules using homology modeling, threading, and ab initio methods.
- Molecular Docking Services: Model interactions between drug candidates and their targets to predict binding affinities and optimize drug design.
- ADMET Analysis Services: Evaluate the absorption, distribution, metabolism, excretion, and toxicity properties of drug candidates.
- Molecular Dynamics Simulation Services: Simulate the physical movements of atoms and molecules to understand the dynamic behavior of drug-target interactions.
- Drug Repositioning Services: Identify new therapeutic uses for existing drugs through computational analysis.
- Structure-Based Drug Design Services: Design new drugs based on the three-dimensional structure of target proteins.
- Ligand-Based Drug Design Services: Develop new drug candidates based on the properties of known ligands.
- Virtual Screening Services: Screen large libraries of compounds to identify potential drug candidates.
- Antibody Designing: Design and optimize antibodies for therapeutic use.
- Computational Peptide Docking and Design Services: Design and dock peptides to target proteins for therapeutic applications.
The Role of Bioinformatics in Drug Discovery
Bioinformatics plays a crucial role in modern drug discovery by accelerating the identification of drug targets, screening drug candidates, and predicting their efficacy and safety. High-throughput data from genomic, epigenetic, transcriptomic, and proteomic analyses provide valuable insights into the molecular mechanisms of diseases and the potential therapeutic targets.
Lead Identification
During the early stages of drug discovery, understanding the molecular mechanisms behind a disease is essential. This involves identifying cellular and genetic factors involved in the disease and validating potential targets through in vitro, in vivo, and in silico studies. Lead compounds, which show desired biological or pharmacological activity, are identified and used as starting points for drug design.
ADMET Properties
ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties are critical for drug development. High-quality drug candidates must demonstrate appropriate ADMET properties to ensure efficacy and safety. In silico models are used to predict these properties, aiding in the selection of viable drug candidates.
Protein 3D Structure Prediction
Protein tertiary structure prediction is vital for understanding protein function and interaction. We use advanced techniques such as homology modeling, fold recognition, and ab initio prediction to determine the three-dimensional structure of proteins.
Molecular Docking
Molecular docking is used to model the interaction between drug candidates and their targets, predicting the three-dimensional structure of the complex. This technique is essential for drug design, as it helps identify the most stable binding conformations and optimize drug-target interactions.
Tools and Servers for Molecular Docking and Dynamics
We utilize a range of tools and servers for molecular docking and dynamics simulations, including GROMACS, Desmond, CHARMM, AMBER, NAMD, AutoDock, SwissDock, rDock, PatchDock, and VirtualFlow. These tools allow us to perform high-precision simulations and analyses, providing detailed insights into molecular interactions.
Post-Simulation Analysis
Post-simulation analysis includes calculating RMSD (root-mean-square deviation), RMSF (root-mean-square fluctuation), hydrogen bond analysis, radius of gyration, solvent accessible surface area (SASA), contact frequency analysis, and more. These analyses provide critical information about the stability, dynamics, and interactions of biomolecules, aiding in drug discovery and development.
At Life Seq Data, our computational drug discovery services offer researchers comprehensive support throughout the drug development process, from initial target identification to final drug optimization. With our expertise and advanced computational tools, we help accelerate the discovery of new therapeutics and enhance the understanding of complex biological systems.
