16 Articles found
CD ComputaBio Articles
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Understanding Drug-Disease Relationship Analysis: A Key to Drug Discovery
In the realm of modern medicine, the quest for new and effective drugs to combat various diseases is a continuous journey. Drug discovery, the process of identifying compounds that can potentially treat diseases, has seen a significant ...
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Advances in Molecular Docking Software: Streamlining Drug Discovery
Molecular docking, a critical component of structure-based virtual screening, plays a pivotal role in the field of drug design by predicting the binding interactions between small molecules and proteins. This article explores the various approaches, ...
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In Silico Sorcery: Envisioning Tomorrow's Drugs Today with Computational Design
In the dynamic realm of drug discovery, the pursuit of innovative and effective treatments for diverse diseases demands groundbreaking approaches that can expedite the drug development lifecycle. Amidst these endeavors, Computer-Aided Drug Design ...
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Decoding the Secrets of Post-Translational Modifications: Unveiling the Power of PTM Predictions
Post-translational modifications (PTMs) are essential chemical alterations that occur on proteins after their synthesis. These modifications play a crucial role in regulating protein function, cellular signaling, and overall biological processes. To ...
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Decoding the Language of Proteins: Insights from Molecular Dynamics Simulation
Molecular dynamics simulation is a powerful and widely employed computational method that investigates the motion and interactions of molecules under different conditions, revealing the structure, dynamics, and physical-chemical properties of ...
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Protein-DNA Docking in Drug Discovery: Identifying Small Molecules for New Drug Development
Protein-DNA docking is a complex and critical technique used in the field of structural biology. It involves the study of the three-dimensional structure of biological macromolecules, which play vital roles in many biological processes such as ...
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Leveraging Antibody Modeling Services to Accelerate Drug Discovery
The discovery of antibody drugs is a rapidly developing field, and antibody modeling services offer reliable and efficient tools for their discovery and design. By predicting the interactions between antibody drugs and molecular targets, antibody ...
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Decoding Protein Structure Modeling: Unlocking the Key to Life's Mysteries
Proteins are among the most vital molecules in living organisms, playing crucial roles in cell function, signal transduction, and drug development, to name just a few. However, directly observing and studying the three-dimensional structures of ...
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Virtual Screening: Revolutionizing Drug Discovery through Computational Intelligence
In the fast-paced realm of drug discovery, scientists constantly seek innovative approaches to efficiently and cost-effectively identify potential drug candidates. Virtual screening, a breakthrough computational technique, is poised to transform the ...
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Accelerating Drug Discovery: The Power of Protein-Small Molecule Docking
Protein-small molecule docking is a computational technique used to predict the binding mode of a small molecule to a protein. This technique has emerged as a powerful tool in drug discovery and design. Docking services can be used to identify ...
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Everything You Want to Know About Pharmacophore Model Construction
Structure-based Pharmacophore Molecular docking technology remains the most popular structure-based drug design method, which takes full advantage of protein-ligand interaction information. However, in virtual screening, compared with molecular ...
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Three Methods for Virtual Screening
Various calculations are encompassed in the basic experiments related to drug discovery and preparation, such as the calculation of excited state, charge density, molecular volume and so on. One of the vital and extensively applied computing ...
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How to Calculate the Excited State
Due to the bondage of the electric field of the nucleus, electrons in atoms, ions, or molecules generally have many different energy levels. When at the lowest possible energy level, the electrons in these molecules are in the ground state, and when ...
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The Key Factor of Excellent Drug Efficacy: Chemical Structure of Drug
How to keep the drug active and give full play to its therapeutic effect has always been the primary problem to be solved by researchers in the field of pharmacy. It is a very complex process from drug administration to the generation of drug ...
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What Are Potentials in Molecular Dynamics Simulation?
Introduction The atoms in biomolecules are always in constant motion, and the functions of molecules and the interactions between them are closely related to the dynamics of the molecules involved. In other words, to understand the working ...
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Answers to Frequently Asked Questions Regarding Gene Ontology and GO Enrichment Analysis
"Big data", "omics", and "data mining" are vocabulary we have often heard in recent years, and second-generation sequencing is often used in scientific research. No matter which sequencing company performs sequencing or data analysis, a standard ...