TL;DR: CCK-16, the next in our series of meetings for computational chemists, cheminformaticians, and molecular modelers, will be on Thursday, October 31st, 2019, at 5:00 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford, OX1 3QU. Free CCK-16 tickets are available.

Dear Friends and Colleagues,

Please join us for our next “Comp Chem Kitchen”, CCK-16, at 5-6 pm on Thursday, October 31st, 2019, in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford, OX1 3QU. We are very pleased to announce Dr Paulo Tosco from Cresset, UK, will be speaking:

Dr Paulo Tosco

Dr Paulo Tosco (Cresset, UK): “Design in 2D, Model in 3D: Live 3D Pose Generation from 2D Sketches”

How nice would it be to be able to draw a molecule in your favourite 2D sketcher, and see in real time how its 3D electrostatic potential looks like, what interactions it makes in the active site, how its shape and electrostatics compare to a known active? This is why we decided to build from ground up a new molecular design platform around this engaging idea. As we started fleshing out the details of the Grow3D algorithm, a number of obvious and more subtle gotchas emerged.

In this talk I will illustrate how we addressed these challenges, and I will also give an overview of the integration of Grow3D in the context of our web-based molecular design platform, showing its effectiveness in bridging the gap between 2D and 3D methods.

Dr Paolo Tosco joined Cresset in 2014 after being an Assistant Professor at the University of Turin, Italy. A medicinal chemist by background, after completing his PhD in Drug Chemistry his main focus became computational chemistry, with a particular interest in development and implementation of novel methods and algorithms. He has been a contributor to many open source projects, most notably the RDKit. His current role at Cresset involves scientific development of the company codebase and technical customer support.

Lightning Talks

  • Mihaela Smilova (SGC):  “Fragment Hotspot Maps to Drive the Elaboration of Fragment Screening Hits“; and
  • Dr Tomasz Piskorz (Department of Chemistry):A Short Intro to MDAnalysis (A Python Tool to Analyze the Results of MD simulations)”.

Refreshments will be provided, including beer.

We would like to thank the University of Oxford MPLS Network and Interdisciplinary Fund (NIF) for making CCK possible.

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