New docking software for virtual screening and combinatorial library design

Summary of the press release:

  • Discovery Studio is for modeling small and polymeric systems
  • Surflex-Dock molecular docking aims to find the most suitable way to bind small ligand molecules to receptor molecules
  • rDock is designed for high-throughput virtual screening and binding mode prediction

Original press release:

CD ComputaBio introduces four docking software for drug development

CD ComputaBio, a reliable IT service provider in the field of biology, is committed to supporting research and testing, as well as access to the latest software, technology and expertise at a competitive price and turnaround time. fast for researchers. Molecular docking is a popular technique in drug design to predict both binding patterns and binding affinity. CD ComputaBio introduced four molecular docking software: AutoDock, Surflex-DockrDock and Discovery Workshopto help you with your virtual screening and drug development projects.

The essence of molecular docking is a recognition process between two or more molecules that involves spatial and energetic correspondence. Docking software places the ligand/small molecule at the active site of the receptor target and continuously optimizing position, conformation, rotary bond dihedral angle, and residue side chain and backbone of amino acids to search for the optimal conformation that binds the ligand/small molecule to the target receptor, thereby predicting its binding mode and affinity.


AutoDock is a particularly effective molecular modeling simulation software for protein-ligand docking. AutoDock is one of the most cited docking software applications in the research community. Its applications include, but are not limited to, X-ray crystallography, structure-based drug design, lead compound optimization, virtual screening, combinatorial library design, and protein-protein docking.


Molecular docking aims to find the most appropriate way to bind small ligand molecules to receptor molecules. Therefore, with the support of Surflex-Dock software, CD ComputaBio strives to solve the most critical problem facing molecular docking, therefore, by discovering the best binding sites and evaluating the associated binding strengths. between molecules.


rDock is an open-source molecular docking software designed primarily for high-throughput virtual screening and binding mode prediction. rDock was developed by Vernalis for High Throughput VS (HTVS) applications. Evolving from RiboDock, this program can be used for proteins and nucleic acids and is designed to be very computationally efficient and allow users to incorporate constraints and additional information as biases to guide docking.

Discovery Workshop

Discovery Studio (DS) is a software suite for modeling small polymer systems. On the DS software platform, CD ComputaBio can provide customers with a full range of biopharmaceutical designs and perform hybrid QM/MM calculations, pharmacophore modeling, polymer design and validation, etc.

“Computational science provides essential tools for next-generation biological science efforts, from managing large volumes of data and centralizing the direction of experimental research to providing knowledge and information that does not are not yet available in biological phenomena. CD ComputaBio provides services and software based on advanced computing platforms and technologies with precision and sensitivity”, commented the product manager.

About CD ComputaBio

With years of experience, CD ComputaBio can provide professional computational biology services to its customers. Using rich experience and powerful technology in computer science, the company can provide customers with various computational biology analysis services, such as molecular dynamics simulation, drug design, virtual screening, quantum chemical calculation, etc

Media Contact:
Company name: CD ComputaBio
Contact person: Vivian Smith
Phone: +1-631-371-4691
Country: United States

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