Silicos-it is a consultancy company specializing in computational drug design. We support research projects across a broad range of computer-aided drug discovery applications, with particular expertise in the following areas:

Explore the examples below to discover some of the possibilities, and feel free to contact us to discuss your specific research challenges and projects.

Binding Pocket Identification

Do you have a therapeutic target and a ligand, but no clear understanding of the binding site? Enhanced-sampling molecular dynamics techniques such as Gaussian accelerated MD (GaMD) can help identify potential binding pockets while accounting for protein flexibility and solvent effects.

Structure-Based Ligand Design

LLooking to optimize a compound computationally? Techniques such as free energy perturbation (FEP) and umbrella sampling provide quantitative insights into molecular binding and protein–protein complex stability.

Virtual Screening

Virtual screening is one of the fastest ways to identify compounds similar to a known lead molecule. Depending on the project goals, we apply approaches ranging from our proprietary Pharao methodology to open-source tools such as AutoDock and AutoDock Vina.

Building QSAR Models

Do you have large molecular datasets with relevant pharmacological or physicochemical properties? We can help you transform them into robust and predictive QSAR models using advanced machine learning workflows tailored to your research objectives. Our expertise includes data curation, descriptor generation, feature selection, model validation, and the development of state-of-the-art predictive models for drug discovery.