Virtual screening (also refers to in silico screening) is using computational techniques to analyze large chemical databases to identify possible new drug candidates. In terms of our high-quality library containing over 10 million compounds, Creative Biolabs can offer virtual screening service for any targets with solved 3D structure. Also, premade libraries designed for specific targets (like GPCR, ion channel, kinase, and nuclear receptor) and customized targets can be adopted by our screening service as well.
Virtual screening can evaluate large libraries of compounds automatically by using computer tools. The principles of virtual screening include measuring the presence or absence of specific substructures, matching certain calculated molecular properties, and fitting putative ligand molecules into the target receptor site. This method can design and optimize various libraries from available compounds. According to the increased accuracy with decreased costs of this approach, in silico screening has now become an indispensable part of the drug discovery process.
Based on the laws of quantum and molecular physics, our virtual screening services can achieve highly accurate results. Several screening approaches available at Creative Biolabs including but not limited to:
Virtual High Throughput Screening
Virtual high throughput screening (vHTS) is a methodology which identifies drug candidates from extensive collections of virtual compound libraries. This is achieved by using optimal parameters that compute the complementarity of the target receptor with compounds. Our vHTS is a cost-effective and reliable technique that can be applied to identify potential drug candidates without undesirable compounds. In terms of our carefully prepared target and compound libraries, and rigorous analysis process, we are sure that our virtual high throughput screening can successfully provide protein-targets information to meet your demands.
Compound Active Site Prediction
The compound active site is predicted by virtual screening of a compound against hundreds of proteins representing different active site types. Compound active site prediction provides comprehensive effects, including potential targets identification, therapeutic agent identification, and adverse effects prediction.
Our structure-based virtual screening technique is a combination of genuine internal coordinate docking with estimating the affinity likelihood that the ligand binding to targets. Our fast and accurate ligand docking and scoring procedures lead to efficient virtual screening. We automatically convert your 2D database to 3D structures for better recognizing.
Creative Biolabs can build a 3D model of the target by exploiting the collective information contained in sets of ligands. Multiple similar ligand atoms in a spatially consistent location result in a strong pharmacophore signal in this location. This model can be generated from one or more high-affinity scaffolds such as hydrogen bond donors and acceptors.
Machine learning-based methods have been widely used in various fields, such as drug discovery, structural biology, and cheminformatics. Based on high-dimensional data processing capability, they are suitable for virtual screening of large compound libraries to classify molecules as active or inactive or to rank based on their activity levels.
Virtual Combinatorial Libraries
Virtual combinatorial library is a powerful methodology for the discovery of drug. By virtual combinatorial libraries, novel chemical compounds not available when screening existing compound libraries can be obtained. Virtual combinatorial library design integrates all methods that have been developed for the virtual screening of existing compound libraries. The major methods include similarity-based compound clustering techniques and structure-based docking and scoring.
Creative Biolabs provides various drug discovery services. For more detailed information, please feel free to contact us or directly sent us an inquiry.
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