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Oliver Hills

Oliver Hills holds a Ph.D. in Computational Chemistry and is an experienced quantum chemist, cheminformatician, and molecular modeler. In his role as a Solutions Scientist at Cresset, he supports the Application Sciences, Support Sciences, and Discovery teams, applying advanced computational techniques to enhance and streamline early-stage drug discovery and molecular design.

Science Resources

Looking ‘under the hood’: using pyflare to streamline hit identification
  Background Assessing the binding potency of millions of different compounds against a common protein target presents many challenges...
Performing chemical modifications using the Library Enumerator in Flare™
Abstract The correct assignment of the tautomeric and protonation states of ligands is critical for successful molecular modeling experiments...
Customized force field parameters using a hybrid DFT//GFN2-xTB approach
Abstract To obtain accurate and reliable thermodynamic properties of small molecules in Molecular Dynamics (MD) or Free Energy Perturbation...
Academic webinar: Using computational methods to design and prioritize novel molecules within drug design
Request Webinar Link+ Join our upcoming webinar to find out more about our specifically tailored software offering, available to academics....
Avoiding chemotype bias in virtual screening diverse chemical space exploration using 3D electrostatic field and shape descriptors
The adaptability of pyFlare to access advanced data visualization and calculation functionalities
  PyFlare is an advanced and robust Python® environment, available within Cresset’s CADD workbench FlareTM, capable of supporting...
Molecular Dynamics in Flare™: Simulating membrane proteins and monitoring stability
Introduction Molecular Dynamics (MD) in Flare demonstrates how your molecular system evolves in time. It permits the exploration of the configurational...
Combating antibiotic resistance through ligand- and structure-based virtual screening
We demonstrate how Cresset’s virtual screening technologies can be used to identify inhibitors on an emerging antibacterial therapeutic target...

News Articles

Computationally tractable minimization of larger molecular structures comprised of 100’s of atoms using semi-empirical GFN2-xTB
Quantum mechanics (QM) minimization and single-point energy calculations offer a highly accurate approach to compute the minimized structures...
Building QSAR models with RDKit Fingerprints and 2D descriptors in Flare™
Within Flare, the comprehensive software platform for ligand-based and structure-based drug design, users can build 3D Quantitative Structure-Activity...
Flare에서 RDKit fingerprint와 2D descriptor를 이용한 QSAR 모델 구축
Read in English 리간드 기반 및 구조 기반 신약 설계를 위한 통합 소프트웨어 플랫폼인 Flare에서는 사용자가 electrostatic 및 shape 기반 3D descriptor를 이용하여 3D-QSAR 모델을 구축할 수 있습니다. 이들 모델에서는 데이터...
Flare™中的分子动力学——模拟膜蛋白和监测稳定性
前言 Flare中的分子动力学（MD）演示了分子体系如何随时间进化。它可用于探索分子体系的构型空间，...
Blaze™ virtual screening identifies hit compound in discovery and optimization of a novel insulin-regulated aminopeptidase inhibitor
Introduction Insulin-regulated aminopeptidase (IRAP) is a transmembrane protein critical for a myriad of unique and independent biological...

Blog

Computationally tractable minimization of larger molecular structures comprised of 100’s of atoms using semi-empirical GFN2-xTB
Quantum mechanics (QM) minimization and single-point energy calculations offer a highly accurate approach to compute the minimized structures...
Building QSAR models with RDKit Fingerprints and 2D descriptors in Flare™
Within Flare, the comprehensive software platform for ligand-based and structure-based drug design, users can build 3D Quantitative Structure-Activity...
Flare에서 RDKit fingerprint와 2D descriptor를 이용한 QSAR 모델 구축
Read in English 리간드 기반 및 구조 기반 신약 설계를 위한 통합 소프트웨어 플랫폼인 Flare에서는 사용자가 electrostatic 및 shape 기반 3D descriptor를 이용하여 3D-QSAR 모델을 구축할 수 있습니다. 이들 모델에서는 데이터...
Flare™中的分子动力学——模拟膜蛋白和监测稳定性
前言 Flare中的分子动力学（MD）演示了分子体系如何随时间进化。它可用于探索分子体系的构型空间，...
Blaze™ virtual screening identifies hit compound in discovery and optimization of a novel insulin-regulated aminopeptidase inhibitor
Introduction Insulin-regulated aminopeptidase (IRAP) is a transmembrane protein critical for a myriad of unique and independent biological...