{"id":2924,"date":"2025-04-02T13:53:15","date_gmt":"2025-04-02T12:53:15","guid":{"rendered":"https:\/\/ukqsar.org\/?p=2924"},"modified":"2025-04-02T13:53:19","modified_gmt":"2025-04-02T12:53:19","slug":"newsletter-uk-qsar-autumn-2024","status":"publish","type":"post","link":"https:\/\/ukqsar.org\/index.php\/2025\/04\/02\/newsletter-uk-qsar-autumn-2024\/","title":{"rendered":"Newsletter UK-QSAR Autumn 2024"},"content":{"rendered":"\n
<\/td><\/tr>
The UK-QSAR and Cheminformatics Group<\/strong><\/td><\/tr>
Welcome to the Autumn 2024 UK-QSAR Newsletter!<\/strong><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n
\"Exscientia<\/figure>\n\n\n\n

Exscientia looks forward to welcoming you to the Autumn 2024 UK-QSAR meeting, to be held on 17th October 2024 at Lady Margaret Hall, Oxford.<\/p>\n\n\n\n

As always, the event is free of charge to attend but registration in advance is essential \u2013 \u201cwalk-up\u201d attendance is not possible. However it will be held in person and will not be streamed online or recorded for later access.<\/p>\n\n\n\n

The registration is now closed.<\/p>\n\n\n\n

The themes of the meeting will be AI, ML and computational toxicology.<\/p>\n\n\n\n

Please note that paper copies of the agenda and abstracts will not be provided onsite, so we recommend that you bookmark this page on your device or screenshot the agenda section.<\/p>\n\n\n\n

Our newsletter contains more details of the meeting  below<\/a> including the draft Agenda<\/a>,  travel<\/a> and accommodation<\/a> information, info for  poster presenters<\/a> and  talk abstracts\/pre-reading material<\/a>, as well as the usual sections on  job openings<\/a> and upcoming  meetings<\/a> which may be of interest.  We also have information on our new UK-QSAR Discord<\/a> server.  To encourage use of this, if you\u2019d like to join the pre-meeting dinner in Oxford in October, you\u2019ll need to do this via the Discord server!  A separate email with information on how to join the pre-meeting meal will be sent separately.<\/p>\n\n\n\n

Sadly, another esteemed member of our community is no longer with us.  We send warm thoughts and condolences to the family, friends and associates of Mohammad Afshar, latterly of Ariana Pharmaceuticals.  A tribute to Mohammad is below<\/a>.<\/p>\n\n\n\n

Our Spring Meeting 2025  will be held at the Crick Institute in London, and will be sponsored by OpenEye\/Cadence and MSD.  More details will follow on our website.<\/p>\n\n\n\n

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Autumn Meeting Information<\/strong><\/h3>\n\n\n\n

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REGISTRATION<\/strong><\/p>\n\n\n\n

Registration is now closed.<\/strong><\/p>\n\n\n\n

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AGENDA<\/strong><\/p>\n\n\n\n

<\/h3>\n\n\n\n

The provisional agenda is:<\/p>\n\n\n\n

09:00-10:00<\/td>Open registration, coffee\/tea<\/td><\/tr>
10:00-10:15<\/td>Welcome and opening remarks<\/td><\/tr>
 <\/td>Session 1: Generative AI in drug discovery<\/strong><\/td><\/tr>
10:15-10:45<\/td>Morgan Thomas (Universitat Pompeu Fabra) \u2013 \u201cStructure-based generative molecular design: from 2D or 3D?\u201d<\/td><\/tr>
10:45-11:15<\/td>Jos\u00e9 Jim\u00e9nez-Luna (Microsoft Research) \u2013 \u201cLearning chemical intuition from chemist on the loop\u201d<\/td><\/tr>
11:15-11:45<\/td>Finton Sirockin (Novartis) \u2013 \u201cGenerative Chemistry at Novartis: a view from the trenches\u201d<\/td><\/tr>
11:45-12:05<\/td>Marcel Verdonk and Noj Malcolm (Astex Pharmaceuticals & Schrodinger) \u2013 \u201cRichard Hall: A reflection on a life cut short\u201d<\/td><\/tr>
12:05-13:30<\/td>Lunch and poster session<\/td><\/tr>
 <\/td>Session 2: Machine Learning in drug discovery<\/strong><\/td><\/tr>
13:30-14:00<\/td>Liam Wilbraham (Exscientia) \u2013 \u201cActive learning on synthons for molecular design\u201d<\/td><\/tr>
14:00-14:30<\/td>Lindsay Willmore (Google DeepMind) \u2013 \u201cAlphaFold 3: What\u2019s new and improved and what\u2019s left to do\u201d<\/td><\/tr>
14:30-15:00<\/td>Break and poster session<\/td><\/tr>
 <\/td>Session 3: Computational toxicology<\/strong><\/td><\/tr>
15:00-15:30<\/td>Vigneshwari Subramanian (AstraZeneca) \u2013 \u201cPredicting safety liabilities of small molecules with machine learning : An industry perspective\u201d<\/td><\/tr>
15:30-16:00<\/td>Layla Hosseini-Gerami (Ignota Labs) \u2013 \u201cHarnessing AI for Mechanistic Insights into Drug Failures: A Path to Salvageability\u201d<\/td><\/tr>
16:00-16:30<\/td>Daniella Hares (Institute of CancerResearch) \u2013 \u201cEnhancing Small Molecule Binding through Computational Analysis of Water Networks\u201d Poster winner of the Spring 2024 event<\/td><\/tr>
16:30-17:00<\/td>Concluding remarks, poster prize winner announcement and close<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

LOCATION AND TRAVEL<\/strong><\/a><\/p>\n\n\n\n

LMH is committed to sustainable travel and encourages the use of energy efficient public and shared transport, bicycles and walking for visitors travelling to the College. By discouraging unnecessary travel and the use of private motor transport, the aim is to reduce carbon emissions and reduce traffic and congestion in the Oxford area. The College is located to the north of the city centre, adjacent to the University Parks:  Norham Gardens, Oxford, OX2 6QA<\/p>\n\n\n\n

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A comprehensive guide to travel to LMH can be found here.<\/a><\/p>\n\n\n\n

There is on-street parking available on the roads surrounding LMH, including Fyfield Road, Norham Road, Crick Road, Norham Gardens and Bradmore Road. Please take great care<\/em> to check the pay and display terminals for information when you park. Do not rely solely on the road signs with timings, as some are incorrect. For parking costs, please visit the Oxfordshire County Council<\/a> website. Priority parking in the College car park on Fyfield Road is given to those with disabilities.<\/p>\n\n\n\n

\"Map<\/figure>\n\n\n\n

HOTELS<\/strong><\/a><\/p>\n\n\n\n

There are numerous hotels in central Oxford.  The Mercure<\/a> and Premier Inn<\/a> are centrally located, whilst the Travelodge<\/a> and  Holiday Inn<\/a> are more towards the city outskirts.  A useful list of other hotels to consider can be found here<\/a>.<\/p>\n\n\n\n

For a more authentic Oxford college experience, University Rooms<\/a>  may have availability in college accommodation.<\/p>\n\n\n\n

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FOR POSTER PRESENTERS<\/strong><\/p>\n\n\n\n

Abstract submission is now closed.<\/strong><\/p>\n\n\n\n

Please follow these links to download the posters list<\/a> and abstracts<\/a>.<\/p>\n\n\n\n

UK-QSAR Discord Server<\/h3>\n\n\n\n

Nathan Brown, Healx, aided and abetted by ChatGPT<\/em><\/p>\n\n\n\n

What is a Discord Server?<\/strong><\/p>\n\n\n\n

A Discord server is an online space where communities can gather, communicate, and share information. It is like a virtual club with different \u201cchannels\u201d (chat rooms) for specific topics. Discord servers allow members to chat via text, voice, or video and can support a wide range of activities such as sharing files, hosting discussions, and collaborating on projects.<\/p>\n\n\n\n

Why is a Discord Server Helpful for the UKQSAR ?<\/strong><\/p>\n\n\n\n

For a scientific society, a Discord server can be an incredibly valuable tool for fostering collaboration, communication, and networking. Some benefits include:<\/p>\n\n\n\n