| PhD position available at AEGIS project: AEGIS (Accelerated Early staGe drug dIScovery) is a Marie Sk?odowska -Curie Innovative Training Network (ITN) for early stage researchers (ESR) funded by the European Commission under the H2020 Programme, the EU framework programme for research and innovation. The AEGIS ITN will provide a comprehensive and cross-disciplinary structured curriculum for doctoral students in early drug discovery. A key research aim of AEGIS is improving the efficiency and success of early stage drug development by combining innovative methods and techniques to tackle difficult but promising targets (i.e. protein-protein interactions), as potentially valuable drug targets are often neglected due to the high risk associated with their validation. Further info here. (inserted on 29/10/2015)|
20th EuroQSAR : The 20th EuroQSAR will be held in S. Petersburg, Russia in the period 31 August - 4 September 2014.
Since 1973 the EuroQSAR Symposia have been the main events focusing on computer-aided drug design & discovery, and applications in agricultural and environmental sciences.
The 20th Symposium will also deal with integrated approaches and open innovation strategies in drug discovery.
The 2014 symposium, entitled Understanding Chemical-Biological Interactions, will focus on:
Chemo- and Bioinformatics Approaches to Multi-Target (Q)SAR
Modeling of Protein-Ligand Interactions
Assessing Ligand Binding Kinetics
Computational Toxicology in Drug and Chemical Safety Assessment
Emerging QSAR and Modeling Methods
For further info on the conference, visit the web site. (inserted on 19/12/2013)
Tutorial on Applicability Domain: The tutorial on Applicability Domain gives an introduction to the concept of Applicability Domain (AD) and the problem of its definition. Several methods for the assessment of the AD of QSAR models are presented. (inserted on 13/12/2012)
MATLAB routine for Distance-based optimal design: The MATLAB routine for Distance-based optimal design divides a set of molecules in two sets (a training set and a complementary set). Moreover, it can perform a random selection of an optional external set of molecules. Details on the algorithm can be found in the following paper: Marengo-Todeschini algorithm (Chemolab,16,37-44,1992). The routine can be downloaded at:
visit the web site.
(inserted on 24/10/2012)
The 8th Colloquium Chemiometricum Mediterraneum : The 8th Colloquium Chemiometricum Mediterraneum (CCM VIII 2013) will take place in Bevagna (Italy) from 30 June till 4 July 2013. The Colloquium aims to:
have a scientific forum where French, Spanish, Portuguese and Italian speakers working in Chemometrics can express themselves in their spoken languages;
discuss special aspects of problems requiring Chemometrics;
present new developments and advances in Chemometrics;
prepare international collaborations and projects;
study strategies and programs for teaching Chemometrics and to encourage the exchange of students and young researchers.
The scientific programme will include presentations on recently developed Chemometrics tools as well as classical ones and applications covering different fields of research.
For further info on the conference, visit the web site.
(inserted on 10/10/2012)
QSAR 2012: The 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences will take place on June 18-22, 2012 at the Sokos Hotel Viru Conference Centre, Tallinn, Estonia.
From the beginning (1983), the Workshop has been an important international gathering in the fields of Environmental and Health Sciences, bringing together people developing and using (Q)SAR-s to explain the behaviour of chemicals in nature and living organisms.
For further info on the conference, visit the web site.
(inserted on 03/09/2012)
EuroQSAR 2012: The EuroQSAR Symposia 2012 will take place on August 26-30, 2012 in the main building of the University of Vienna. The EuroQSAR Symposia constitute major scientific events in the field of computational drug design, with further applications in agricultural and environmental sciences. The 2012 symposium will not only follow the tradition of previous events in presenting latest trends in QSAR and molecular modeling, it will also explore new grounds, such as integrated approaches and open innovation strategies in drug discovery.
For further info on the conference, visit the web site. (inserted on 03/09/2012)
ECO Summer School 2012: The Marie Curie Initial Training Network "Environmental ChemOinformatics (ECO)" will hold the ECO Summer School 2012 (June 11-15) in Verona. The school will focus on development and validation of models using both classical and new approaches such as Multiple Linear Regression, Genetic Algorithms, variable selection techniques, ranking methods, consensus analysis, definitions and applications of applicability domain approaches. A part will also be dedicated to the molecular descriptors.
For further info on the school, visit the web site. (inserted on 03/09/2012)
Tutorial on variable selection methods: The tutorial on variable selection methods gives an introduction to several methods able to return the best subset of variables to develop a mathematical model. The tutorial spans from simple and quite out of fashion methods (Sequential Search (SS) and StepWise regression (SW)), to agent-based methods (Genetic Algorithms (GA), Particle Swarm Optimization(PSO) and Ant Colony Optimization (ACO)) and shrinkage methods (LASSO and the Elastic Net). (inserted on 19/04/2012)
Conferentia Chemometrica 2011: The Conferentia Chemometrica 2011 will be held in Sumeg (Hungary),18-21 September 2011. For further info on the conference, visit the web site. (inserted on 11/02/2011)
New tutorial on line: A new tutorial about "Useful and unuseful summaries of regression models" is now available on moleculardescriptors.eu. (inserted on 11/10/2010)
MATH CHEM COMP 2010: The 25th International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences (MATH CHEM COMP 2010) will be held in Dubrovnik (Croatia), from 7 till 12 June 2010. Visit the web site at: http://mcc.irb.hr/. (inserted on 29/03/2010)
IAMC meeting 2010: The 2010 meeting of the International Academiy of Mathematical Chemistry will be held in Dubrovnik at Hotel "Lero", June 5-6, 2010.
Register now here. (inserted on 29/03/2010)
PhD and PostoDoctoral positions available: Environmental ChemOinformatic (ECO) Marie Curie Initial Training Network (ITN) is a collaborative action of 7 institutions from 5 EU countries (Germany, The Netherlands, Spain, Sweden, Italy). The primary objective of this ITN is to contribute to the education of environmental chemo-informaticians who will receive an advanced training in both environmental sciences and computational in silico methods. The fellows of the network are expected to apply their knowledge for the implementation of REACH (Registration, Evaluation, Authorization and Restriction of Chemicals) in particular with respect to the replacement, refinement and reduction of animal tests by alternative (in silico and in vitro) methods.
ECO provides 11 positions (Early Stage Researchers in EU terminology) leading towards PhD and 1 postdoctoral position (Experienced Researcher in EU terminology, 1 year duration) starting before September 2010. The selection of fellows will be done on March 31st April 1st. Place and details of the meeting (travel and participation costs will be covered by the ECO) will be communicated to the selected participants in March. In order to be qualified for this meeting, please, submit your application before March 1st.
The detailed descriptions and specific skills required for each position are available at the web site http://www.eco-itn.eu/positions.
(inserted on 21/01/2010)
Paper together with Istvαn Lukovits.: A recent paper by Nenad Trinajstic, Sonja Nikolic and Bono Lucic on graph-theoretical descriptors has been published. In the development of this paper Istvαn Lukovits has been involved.
The paper is:
Distance-Related Molecular Descriptors
Bono Lučić, Sonja Nikolić, and Nenad Trinajstić
Internet Electron. J. Mol. Des. 2008, 7, 195-206.
(inserted on 03/12/2008)
MCC 2009 Course & Conference: MCC 2009 Course & Conference will be held in Hotel "Lero" (Dubrovnik), June 8-13, 2009. All informations on the meeting are to be found at: http://mcc.irb.hr (inserted on 25/09/2008)
IAMC 2009 meeting: The IAMC 2009 meeting will be held in Hotel "Lero" (Dubrovnik), June 14-16, 2009. (inserted on 25/09/2008)
MOLE db - Molecular Descriptors Data Base: The MOLE db - Molecular Descriptors Data Base is a free on-line database constituted of 1124 molecular descriptors calculated on 234773 molecules. This data base is intended as a research and teaching tool and basically allows the researcher to: a) search for a specific group of molecules and analyse the corresponding values of molecular descriptors b) save in an output file the values of a block of molecular descriptors calculated on a group of molecules.
Explore the data base here. (inserted on 10/03/2008)
New version 5.5 of DRAGON software: In DRAGON 5.5 two new blocks of molecular descriptors were added, leading to a total of 1560 (780x2) new descriptors.
The new block 21 is comprised of 2D binary fingerprints, which define the presence (1) or absence (0) of specific atom pairs at different topological distances (from 1 to 10).
The new block 22 is comprised of 2D frequency fingerprints, which differ from the binary fingerprints since the frequency of specific atom pairs at different topological distances (from 1 to 10) is calculated.
The considered atom pairs are the combinations of C, N, O, S, P, F, Cl, Br, I, B, Si and X (where X represents any other atom, except hydrogen).
(inserted on 26/11/2007)
4th IAMC and MCC08 Conference: The International Academy of Mathematical Chemistry (IAMC) and MATH/CHEM/COMP 2008 Conference (MCC08) meetings will be held in Verbania (Italy), during the same week. The IAMC meeting will be held June 9, 2008 and the MATH/CHEM/COMP 2008 Conference will be held June 10 - 13, 2008. Information and registration here. (inserted on 12/10/2007)
Z index of Haruo Hosoya: The publication of Professor Haruo Hosoya on his Z topological index (published in 1971) is the second most cited publication that appeared in Bulletin of the Chemical Society of Japan:
"Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons" (1971), Bulletin of Chemical Society of Japan, 44, 2332-2339.
Congratulations, Haruo! (inserted on 15/08/2007)
Datasets for descriptor comparisons: A new section (Data) has been added in moleculardescriptors.eu. This section is dedicated to the benchmark data sets suggested by the International Academy of Mathematical Chemistry for the comparison of new and old molecular descriptors. (inserted on 19/06/2007)
New book: The new book "Mathematical Aspects of Randic-Type Molecular Structure Descriptors" by Xueliang Li and Ivan Gutman - in the series of Mathematical Chemistry Monographs - is now available at MATCH.
(inserted on 28/11/2006)
MCC-07 meeting: The next MATH/CHEM/COMP meeting (MCC-07) will be held in Dubrovnik June 11-16, 2007. More information (pdf format).
Abstract submission deadline: May 1, 2007
Low-rate registration fee deadline: April 15, 2007 (inserted on 28/11/2006)
3rd IAMC meeting: The next meeting of the International Academy of Mathematical Chemistry (IAMC '2007) will be held in Hotel "Lero" in Dubrovnik June 07-09, 2007. The participants pay their accomodation by themselves. Reservations are on the participants and are done by writing to: Hotel Lero. (inserted on 28/11/2006)
Nenad Trinajstic birthday: A special issue of Journal of Chemical Information and Modeling celebrating Professor Nenad Trinajstic's 70th birthday will be published at the beginning of 2007. (inserted on 22/11/2006)