Richard Gowers from NextMove Software speaking at CCK-17

In addition to Wendy Warr and André Frade, we are pleased to announce Richard Gowers from NextMove Software will also be speaking at CCK-17:

Element Parsing Served Five Ways

Richard’s talk will explore different levels of optimising a seemingly simple task. Along the way, various algorithms used in chemical similarity, bioinformatics and text mining will be discussed.

Richard is a Senior Software Engineer at NextMove Software, which develops cheminformatics solutions deployed globally at 9 of the top 15 pharmaceutical companies. He is also the lead developer of MDAnalysis, a Python toolkit for… MD analysis, fancy that.

CCK-17

TL;DR: CCK-17, will be on Thursday, November 28th, 2019, at 5:00 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford, OX1 3QU. Free CCK-17 tickets are available.

Dear Friends and Colleagues,

Dr Wendy Warr (Wendy Warr and Associates, UK): “My Way”

“Comp Chem Kitchen”, CCK-17, will be at 5-6 pm on Thursday, November 28th, 2019, in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford, OX1 3QU. Our main talk will be a little different from our usual talks. We are delighted to announce Oxford Chemistry alumna, and just-announced winner of the 2020 Herman Skolnick Award, Dr Wendy Warr will be speaking:

Dr Wendy Warr
  • I would like to run through my very varied career experiences but then relate them to what I have done much more recently, and, ultimately, what current students might do in future. For example, the introduction of high throughput screening (HTS) in about 1989 led me to travel around the United States looking at robotically controlled compound stores. I have always had a particular interest in chemical reaction handling and that relates to the current revival in interest in retrosynthesis software, and to AI for reaction prediction. In about 1993-1996, I became a combinatorial chemistry guru. That relates to robotic synthesis also. My very early interest in chemical structure representation (1968!), and later in graphics-based systems for structure searching, relates to the current interest in huge databases of virtual molecules (e.g., Enamine REAL), big data, the need for ultrafast structure searching systems, and de novo drug design.

CAREER HISTORY

  • January 1992 – present, President, Wendy Warr & Associates
    • Wendy Warr & Associates supplies business and competitive intelligence services to a broad spectrum of clients in the United States, Europe, Australia, the Middle East, and Asia. Our success stems from our extensive network and our specialized knowledge of publishing, cheminformatics, and computational chemistry. Pharmaceutical companies, venture capitalists, publishers, software companies, and scientific database producers have benefited from our expert counsel and services in recent years.
  • 1972 – 1991, ICI Pharmaceuticals
    • 1986 – 1992, Manager, Information Services (managed department of 50+ people)
    • 1984 – 1986, Manager, Research Information
    • 1979 – 1984, Senior Systems Analyst/Project Manager for Chemical Information
    • 1976 – 1979, Senior Information Scientist and Systems Analyst
    • 1972 – 1976, Information Scientist
  • 1970 – 1972, Robinson Brothers Ltd., Research Chemist
  • 1968 – 1970, University of Oxford, Part-time Research Assistant, Experimental Information Unit

Lightning Talks

  • Richard Gowers (Senior Software Engineer, NextMove Software):Element Parsing Served Five Ways
    • This talk will explore different levels of optimising a seemingly simple task. Along the way various algorithms used in chemical similarity, bioinformatics and text mining will be discussed.
      • Richard is a Senior Software Engineer at NextMove Software, which develops cheminformatics solutions deployed globally at 9 of the top 15 pharmaceutical companies. He is also the lead developer of MDAnalysis, a Python toolkit for… MD analysis, fancy that.
  • Andre Frade (DPhil student, Department of Chemistry):From molecular diagrams to material properties: development of new tools and frameworks”.

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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CCK-16

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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