Inverse Virtual Screening Service

Are you still troubled by the unknown targets of your compounds? CD ComputaBio offers inverse virtual screening services to help you efficiently identify the potential biological targets of your compounds. Whether you need to explore new functions of known active compounds or identify potential off-target effects of drugs, we can provide you with strong support.

Introduction to Inverse Virtual Screening

Identifying the biological targets of natural and synthetic compounds is a crucial goal in medicinal chemistry and the field of natural products. Computational chemistry is an effective and rapid tool in scientific research for discovering and designing novel compounds with potential pharmacological activity. Inverse virtual screening (IVS) is a novel computational approach that tests compound libraries against a panel of targets to identify specific pharmacological activities. This in silico tool can be used to identify new biological activities for known active ligands and help explain the mechanisms underlying compound selectivity or side effects.

Fig.1 Identification of an indol-based multi-target kinase inhibitor. (Ostacolo C, et al., 2019)

Our Services

We understand the complexities and challenges of modern drug discovery, and our goal is to accelerate the research process by providing insights that can guide the development of innovative therapies. CD ComputaBio is committed to providing high-quality inverse virtual screening services to help researchers and pharmaceutical companies efficiently identify potential drug targets, explore drug repositioning opportunities, develop multi-target drugs, and predict drug side effects and toxicity.

By Molecular Types

Methods for Inverse Virtual Screening (IVS)

• Docking-based IVS

Docking-based inverse virtual screening predicts the binding ability of compounds to protein targets through molecular mechanics calculations. It does not require prior knowledge of the detailed structural information of the protein-ligand complex.

• Knowledge-based IVS

A knowledge-based inverse virtual screening model is constructed using machine learning methods, which effectively learns the correlations between compounds and their targets, predicting potential targets for any new compound.

Our Advantages

Whether you're exploring new indications for existing drugs, seeking to understand off-target effects, or aiming to identify novel therapeutic targets, CD ComputaBio has the expertise and resources to empower your research. Contact us today, and let us help you unlock the full potential of inverse virtual screening to achieve your scientific goals and bring your innovative ideas to life.

Reference:

1. Ostacolo, C.; et al. Identification of an indol-based multi-target kinase inhibitor through phenotype screening and target fishing using inverse virtual screening approach[J]. European journal of medicinal chemistry. 2019, 167: 61-75.

• Ligand-based Virtual Screening (LBVS) Service
• Structure-based Virtual Screening (SBVS) Service
• Compound Library Design Service
• Fragment-based Virtual Screening Service
• Pharmacophore-based Virtual Screening Service
• Multiple-target Virtual Screening Service