Meeting: 20th European Symposium on Quantitative Structure-Activity Relationships (EuroQSAR-2014), St. Petersburg

EuroQSAR-2014 will be held in St.-Petersburg, Russia on August 31st - September 4th, 2014. The deadline for oral talks' abstracts submission to the EuroQSAR-2014 is April 23rd, 2014. The meeting, entitled Understanding Chemical-Biological Interactions, will include 9 plenary lectures and 28 oral communications, which will be selected from the submitted abstracts and will focus on:

Chemical-Biological Space: Representation, Visualisation and Navigation.
Chemo- and Bioinformatics Approaches to Multi-Target (Q)SAR.
Modeling of Protein-Ligand Interactions: Structure, Function and Dynamics.
Assessing Ligand Binding Kinetics.
Computational Toxicology in Drug and Chemical Safety Assessment.
Translational Bioinformatics: From Genomes to Drugs.
Emerging QSAR and Modeling Methods.

Two seminars/roundtables are also planned on the last day of the Symposium:

(Q)SAR-Related European Initiatives.
Employing Proper Statistical Approaches for QSAR Modeling and Best Publishing Practices.

Confirmed speakers include:

Opening Lecture - SAR, the Lifelong Learning for my Career Prof. Toshio FUJITA (KYOTO UNIVERSITY, Kyoto, Japan)
From QSAR to MQSPR and Beyond: Predictive Materials Informatics Using a Blend of Heuristic and Physics-Based Methods
Prof. Curt BRENEMAN (RENSSELAER EXPLORATORY CENTER FOR CHEMINFORMATICS RESEARCH, Troy, United States)
Integrating Pharmacometrics into Drug Development Dr Roberta BURSI (GRÜNENTHAL, Aachen, Germany)
Lead Discovery and Optimisation by Use of Interaction Kinetic Analysis Prof. Helena DANIELSON (UPPSALA UNIVERSITY, Uppsala, Sweden)
Navigation in Chemical Space Towards Biological Activity Dr Peter ERTL (NOVARTIS INSTITUTE FOR BIOMEDICAL RESEARCH, Basel,
Switzerland)
Computational Toxicology – An Essential Part of Drug Safety Dr Catrin HASSELGREN (ASTRAZENECA, Mölndal, Sweden)
Ensemble-Based Drug Design, Combining Protein Structures and Simulations Dr Will PITT (UCB PHARMA, Slough, United Kingdom)
The Metabolic Code
Prof. Brian SHOICHET (UNIVERSITY OF TORONTO, Toronto, Canada)
Closing Lecture - Opportunities and Challenges in Therapeutics Discovery and Development Dr John C. REED (F. HOFFMAN-LA-ROCHE, Basel, Switzerland)

Hansch Session

On the Nature of Non-Classical Hydrogen Bonds and Aromatic Interactions Prof. Anna LINUSSON (UMEA UNIVERSITY, Umea, Sweden)
Lessons Learned from the Invention of QSAR Can Inspire Other Breakthrough Discoveries Dr Yvonne C. MARTIN (MARTIN CONSULTING, Waukegan, United States)
The Road Ahead: New Challenges for Computational Forecasts Prof. Tudor I. OPREA (UNIVERSITY OF NEW MEXICO, Albuquerque, United States)
Molecular Design of Bivalent and Dual Action Drugs Prof. Nikolay S. ZEFIROV (MOSCOW STATE UNIVERSITY, Moscow, Russia)

Proceedings of the Symposium will be published in a special issue of the journal Molecular Informatics.

More information you may find at the Symposium’s web-site: www.euroqsar2014.org

Comments

ChEMBL 34 is out!

We are delighted to announce the release of ChEMBL 34, which includes a full update to drug and clinical candidate drug data. This version of the database, prepared on 28/03/2024 contains: 2,431,025 compounds (of which 2,409,270 have mol files) 3,106,257 compound records (non-unique compounds) 20,772,701 activities 1,644,390 assays 15,598 targets 89,892 documents Data can be downloaded from the ChEMBL FTP site: https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_34/ Please see ChEMBL_34 release notes for full details of all changes in this release: https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_34/chembl_34_release_notes.txt New Data Sources European Medicines Agency (src_id = 66): European Medicines Agency's data correspond to EMA drugs prior to 20 January 2023 (excluding ...

SureChEMBL gets a facelift

Dear SureChEMBL users, Over the past year, we’ve introduced several updates to the SureChEMBL platform, focusing on improving functionality while maintaining a clean and intuitive design. Even small changes can have a big impact on your experience, and our goal remains the same: to provide high-quality patent annotation with a simple, effective way to find the data you need. What’s Changed? After careful consideration, we’ve redesigned the landing page to make your navigation smoother and more intuitive. From top to bottom: - Announcements Section: Stay up to date with the latest news and updates directly from this blog. Never miss any update! - Enhanced Search Bar: The main search bar is still your go-to for text searches, still with three pre-filter radio buttons to quickly narrow your results without hassle. - Improved Query Assistant: Our query assistant has been redesigned and upgraded to help you craft more precise queries. It now includes five operator options: E...

Here's a nice Christmas gift - ChEMBL 35 is out!

Use your well-deserved Christmas holidays to spend time with your loved ones and explore the new release of ChEMBL 35! This fresh release comes with a wealth of new data sets and some new data sources as well. Examples include a total of 14 datasets deposited by by the ASAP ( AI-driven Structure-enabled Antiviral Platform) project, a new NTD data se t by Aberystwyth University on anti-schistosome activity, nine new chemical probe data sets, and seven new data sets for the Chemogenomic library of the EUbOPEN project. We also inlcuded a few new fields that do impr ove the provenance and FAIRness of the data we host in ChEMBL: 1) A CONTACT field has been added to the DOCs table which should contain a contact profile of someone willing to be contacted about details of the dataset (ideally an ORCID ID; up to 3 contacts can be provided). 2) In an effort to provide more detailed information about the source of a deposited dat...

Improvements in SureChEMBL's chemistry search and adoption of RDKit

Dear SureChEMBL users, If you frequently rely on our "chemistry search" feature, today brings great news! We’ve recently implemented a major update that makes your search experience faster than ever. What's New? Last week, we upgraded our structure search engine by aligning it with the core code base used in ChEMBL . This update allows SureChEMBL to leverage our FPSim2 Python package , returning results in approximately one second. The similarity search relies on 256-bit RDKit -calculated ECFP4 fingerprints, and a single instance requires approximately 1 GB of RAM to run. SureChEMBL’s FPSim2 file is not currently available for download, but we are considering generating it periodicaly and have created it once for you to try in Google Colab ! For substructure searches, we now also use an RDKit -based solution via SubstructLibrary , which returns results several times faster than our previous implementation. Additionally, structure search results are now sorted by...

A python client for accessing ChEMBL web services

Motivation The CheMBL Web Services provide simple reliable programmatic access to the data stored in ChEMBL database. RESTful API approaches are quite easy to master in most languages but still require writing a few lines of code. Additionally, it can be a challenging task to write a nontrivial application using REST without any examples. These factors were the motivation for us to write a small client library for accessing web services from Python. Why Python? We choose this language because Python has become extremely popular (and still growing in use) in scientific applications; there are several Open Source chemical toolkits available in this language, and so the wealth of ChEMBL resources and functionality of those toolkits can be easily combined. Moreover, Python is a very web-friendly language and we wanted to show how easy complex resource acquisition can be expressed in Python. Reinventing the wheel? There are already some libraries providing access to ChEM...

The ChEMBL-og

Search This Blog