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How Our Molecular Docking Services Can Help You ?

Our Molecular Docking Services aids in providing reliable output hits that can bind to your target, which eases to validate in-silico research with the help of molecular docking and dynamic studies.  These HITS can be screened on the basis of ligand or target structure and other properties like physiochemical properties Or in other words, Molecular Docking Services give molecular hits that binds to target(s) with Protein Ligand Docking, Protein Macromolecule & Protein Nucleic Acid Docking.

To speed up the research and development in computational drug discovery or CADD, we at RASA do High-Throughput Virtual Screening (HTVS) as a part of our Molecular Docking Services. With our prowess in Molecular Docking Services, we can screen multiple compounds (million drug-like), we can yield a list of molecular hits for your target protein(s). To get best results,we combine pharmacokinetics, pharmacodynamics, chemoinformatics, bioinformatics at one platform in our molecular docking services.

RASA’s integrated Molecular docking services aims at optimizing your molecules and our program uses two types of data; one obtained from target- 3D structure, active site prediction service(known-literature, unknown-servers, reference) and second obtained from ligand/molecular HITS-2D /3D structures, data sets

Key Areas of Molecular Docking services

Molecular Docking Services - Protein Macromolecule

The protein-protein docking problem is one of the focal points of activity in computational biophysics and structural biology. The three-dimensional structure of a protein-protein complex, generally, is more difficult to determine experimentally than the structure of an individual protein. Adequate computational techniques to model protein interactions are important because of the growing number of known protein structures with experimental methods or with computational methods like homology protein models, particularly in the context of structural genomics.

Our Molecular Docking Services uses tools for fundamental studies of protein-protein docking interactions and provide a structural base for drug designing. Protein-protein docking is the prediction of the structure of the complex, given the structures of the individual proteins. Designing the standard protocol for molecular docking approaches, we at RASA deal with studies related to the conformational changes between unbound and bound structures, as well as the inaccuracies of the interacting modelled structures, often in a high-throughput mode needed for protein modeling of large networks of protein-protein interactions. Our Molecular Docking Services is developed in an adequate docking manner which is facilitated by rapidly expanding information and data resources, growing computational capabilities, and a deeper understanding of the fundamental principles of protein-protein interactions.


Molecular Docking Services - Protein Nucleic Acid Docking

The interactions between protein and nucleic acids play essential roles in various essential biological processes, including DNA replication, RNA transcription, RNA splicing, degradation of nucleic acids and protein synthesis. Defects in protein–nucleic acid interactions are implicated in a number of diseases, ranging from neurological disorders to cancer. However, experimental determination of most protein–nucleic acid complex structures by high-resolution methods is a tedious and difficult process.

Computational techniques complement experimental approaches in elucidating protein–nucleic acid interactions. Our in-silico molecular docking services studies docking of proteins with nucleic acids, by building theoretical models of the complex structures at atomic details, can yield sufficient information to build a working hypothesis and guide further experimental analyses to identify important amino acids or nucleotide residues. This is an important means for understanding the physicochemical forces that underlie macromolecular interactions and a valuable tool for modelling protein–nucleic acid complex structures at the atomic level. Furthermore, the precise understanding of these interactions involving disease-implicated targets is ever more critical for the rational design of biologic-based therapies.

We at RASA makes use of several software tools for Molecular Docking Services. The general procedure involves a rigid body global search and geometrically plausible protein–nucleic acid complex structures are generated, user-defined restraints can be applied to limit the search space. As per our molecular docking services’ protocol, the resulting models are scored and ranked using statistical potentials, developed specifically for protein–RNA or protein–DNA complexes. The best-scored structures are then clustered and representatives of the largest clusters are then selected for structural optimization via energy minimization before being presented in the final report for the respective service.

Molecular Docking Services - Protein Ligand Docking

Computational docking study is widely used for study of protein-ligand interactions and for drug discovery and development. It can be used to predict bound conformations and free energies of binding for  ligands to molecular targets. Docking study is used particularly for the study of bio-molecular interactions and mechanisms, and is applied to structure-based drug design. The methods are fast enough to allow virtual screening of ligand libraries containing tens of thousands of compounds. Typically the process starts with a target of known structure, such as a crystallographic structure of an enzyme of medicinal interest. Docking study  is then used to predict the bound conformation and binding free energy of small molecules to the target. Single docking experiments are useful for exploring the function of the target, and virtual screening, where a large library of compounds are docked and ranked, may be used to identify new inhibitors for drug development. We at RASA follow a protocol for Molecular Docking Services which covers the docking and virtual screening methods including a basic docking of a drug molecule with a particular target- for example an anticancer target, a virtual screen of this target with a large ligand library, docking with selective receptor flexibility, active site prediction or pocket of protein, and docking with explicit hydration.


Our Publications

We have wide range of research publications which showcases the work we have carried out for different clients and our in-house R&D in the past few years.

Our Case Studies

Our service solutions apply to different purposes such as molecular medicine,microbial genome application,agriculture, animal,comparative studies,discoveries etc.

Molecular Docking Services Features

100% Post Service Assistance

We at RASA connect with our clients not only pre service or during service but also,after the service is delivered.

Data security

We assured highly secured data management and work environment.

Quality assurance

Our service aims at perfection and we deliver what is promised. We assure for quality assured services.

Experienced Team

Experienced portfolio management capabilities.

Service Customization

Apart from the package of services provided by us, we also customize service for our clients.

Free Services Training

We not only aim at delivering services but also provide onsite training on the services to the respective clients.

Our Achievements

Service Feedback

Our Molecular Docking Services Workflow

  • 1.


    Communicate your requirements along with your data and we will start working on the service.
  • 2.


    To finalize the steps required to successfully execute the service.
  • 3.

    Service Execution

    Start to work on the service keeping in mind the design & the data.
  • 4.

    Result Evaluation

    Generating results from the service & discussing the same so that client understand it thoroughly.

Client's Testimonial

Meet Our Team

Our Key Areas Of Life Science's Services

Bioinformatics Consultancy Services

RASA experts help you to model 3D protein structures & identify opportunities to streamline your research with genomics & proteomic data analysis.

Next Generation Sequencing Data Analysis Services

RASA experts help you to manage, organize,analyze your any type of genomic data by using gold standard Next generation sequencing data analysis i.e NGS Data Analysis methods.

Computational Drug Discovery Services

RASA prowess in computational chemistry, structural biology, molecular modelling, simulation.

Customised Services

We at RASA understand that the research you do is innovative and novel. Innovative research needs innovative solutions.We do provide customization in our services according to your research requirement.

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