Characterizing small drug-like molecules with automated computational spectra prediction

Abstract:

To determine the stereoconfiguration of drug-like molecules and natural products is of critical importance in the drug discovery process. Since chirality can affect binding affinity, clinical efficacy, and safety, making well-informed decisions during the drug development process can lead to time and cost savings.

In this webinar, we will introduce Jaguar Spectroscopy, an automated computational workflow designed to predict Boltzmann-averaged spectra of small molecules without crystallizing the molecule or using X-ray spectroscopy. This workflow integrates a MacroModel conformational search with DFT calculations powered by Jaguar and supports VCD/IR, ECD/UV-vis, and NMR spectral predictions. The workflow enables NMR predictions for isotopes 1H, 13C, 15N, 19F, and 31P, and can also simulate spectra for partly deuterated compounds. In this presentation, we will present examples that demonstrate the use of Jaguar Spectroscopy to typical modeling scenarios involving flexible drug-like molecules.

Webinar Highlights:

  • Introduction to computational VCD, ECD, and NMR spectra prediction
  • Introduction to Jaguar Spectroscopy
  • Overview of computational settings available to the user – choice and treatment of the solvent (via explicit or implicit solvation models), conformational sampling, level of quantum chemical theory, and the automated comparison of theoretical and experimental spectra
  • Application of Jaguar Spectroscopy to typical modeling scenarios involving flexible drug-like molecules

Our Speaker

Art Bochevarov

Research Leader, Schrödinger

Art Bochevarov grew up in Ukraine and obtained his PhD in theoretical chemistry at the Georgia Institute of Technology, with David Sherrill as his adviser. After graduation, Art worked as a postdoctoral scientist at Columbia University with Richard Friesner. During that time, Art contributed to the quantum chemistry code Jaguar, which he began to manage several years later when he joined Schrödinger, Inc. in New York City. At Schrödinger, Art has been working on quantum chemistry code development and applications for the past 14 years. Art’s research interests lie in quantum chemical studies of protonation and solvation effects, covalent reactivity, spectroscopy, and the automation of quantum chemical workflows. In recent research projects, he has been investigating conformational effects on computed vibrational circular dichroism (VCD) and nuclear magnetic resonance (NMR) spectra.