Computational strategies for discovering and optimizing RNA- and DNA-targeting molecules

Accurate nucleic acid-ligand binding prediction remains a significant challenge for current computational methods. This limitation has constrained the application of in silico approaches in developing small molecule drugs that modulate RNA and DNA activity, including those with anticancer, antiviral, and antibacterial potential.

In this webinar, we will showcase how Schrödinger’s advanced computational solutions are enabling accurate and efficient targeting of RNA and DNA systems by small molecules. We will demonstrate recent improvements made to in silico hit discovery workflows that can enable structure-based drug discovery into RNA receptors. Additionally, we will highlight a separate study leveraging relative binding free energy perturbation to reliably guide lead optimization in drug discovery programs targeting RNA and DNA. This study will illustrate the systematic retrospective assessment of diverse ligand and receptor classes as well as various ligand-nucleic acid binding modes.

Webinar Highlights

• Gain an understanding of methods and review recent results on docking small molecules to RNA and DNA with Glide, SiteMap, and absolute binding FEP+
• Explore strategies for optimizing RNA- and DNA-targeting molecules with relative binding FEP+