Have a look at our recent book chapter published in Advanced Methods in Structural Biology book, part of the Methods in Molecular Biology series of Springer.
Receptor-Based Virtual Screening of Large Libraries in a Multi-Level In Silico Approach
Tatiana F. Vieira and Sérgio F. Sousa
Methods in Molecular Biology (2023) | DOI: 10.1007/978-1-0716-3147-8_15
Structure-based drug design (SBDD) has become an alternative to high throughput screening (HTS) as it reduces experimental costs and time. It works like a funnel, filtering out compounds that do not show good affinity (or score) toward a particular target, with known 3D structure.Here, we describe a protocol for structure-based drug design using a multi-level in silico approach, combining Molecular Docking, Virtual Screening, Molecular Dynamics Simulations and Free energy calculations to find new lead molecules for experimental testing, predict binding affinities and characterize binding modes