CADD Conferences

 

The 2019 conference is organized by Dr. Swietnicki. It will take place on June 14th 2019.

Place: Institute of Immunology and Experimental Therapy of the Polish Academy of Science in Wroclaw (http://www.pan.wroc.pl), ul. R. Weigla 12. Lectures will be given in the Main Conference Room (Aula) on the 1st floor.

Goal of the conference is to get together people working on computational drug design (CADD) with application to protein targets. The area is relatively new in Poland and would benefit greatly from exchange of ideas on how to do it a bit differently than what is typically done using a public domain/custom developed solutions.

The last conference was a great success. Many people were interested in more advanced topics, e.g., free energy perturbation methods, protein-ligand interaction optimization and potentially protein-antibody interface redesigning. The sponsoring company will be presenting a 2-stage workshop. The first stage would be for beginners and the second one-for advanced users.

Schroedinger workshop

The conference will also include a practical demonstration of  Schrodinger’s computational methods offered to researchers. It will require bringing your own laptop for demonstration.

Date: June 14th , 2019

Topic: Enzyme inhibitors

Program

8:30 a.m.-12 noon

   1. Introduction by W. Swietnicki, Ph.D.  

   2. W Swietnicki, Ph.D., IITD “Designing virulence blockers – what have we learned from

            secretion ATPases”

      3. M. Talma, PWr.   “Metalloaminopeptidases as targets for organophosphorus inhibitors”

Short break

9:30-9:50 a.m.

Presentations

9:50 a.m. – 10:50 a.m.

       4. W. Szlasa, UM Wr. “Non-polar amino acid groupings in alpha helices – functional and   

          structural properties”

      5. E. Dyguda-Kazimierowicz, Ph.D., PWr. “Enzymatic and inhibitory activity predictions

          from first-principles analysis of intermolecular interactions. Are we there yet?”

12 noon-1 p.m.

Lunch break

Presentations

1 p.m -4 p.m.

 S. Ehrlich, Ph.D., Schroedinger GmbH “Predicting resistance of clinical Abl mutations to kinase inhibitors using alchemical free energy calculations”

Workshop

Computer-Aided Drug Design with Schrödinger tools

W. Swietnicki, Ph.D., IITD – “Workflows for drug design with molecular mechanics tools”

W. Swietnicki, Ph.D., IITD – “Selected examples of quantum mechanics-based approaches to small molecule drug design”

4 p.m.-5 p.m.

Happy hour (dry)

Registration 

Registration is free and limited to 50 people. More people are welcome to come but there may be problem with free software licenses and planned meals.

Please use  “Registration” page to register. State if you want to attend only or be a speaker. In the latter case, please send the title of proposed talk.

Due to personal data protection laws, contact information for registered persons is confidential. If you want it to be made public, please send me an e-mail stating that you give me a permission to post the data on my site. In Poland, it requires  at least a scan of a signed document.

Accommodation

  1. Hotel Novotel (https://www.accorhotels.com/gb/hotel-0528-novotel-wroclaw-city/index.shtml), about 1 km from Weigla Street
  2. Platinum Palace Hotel (http://www.platinumpalace.pl/en/), about 1.2 km from Weigla Street
  3. Hotel Podkowa (https://e-turysta.pl/hotel-podkowa-wroclaw-116898.html), about 1 km from Weigla Street
  4. Ibis Budget Wroclaw Poludnie (https://e-turysta.pl/ibis-budget-wroclaw-poludnie-wroclaw-157770.html), about 1.2 km from Weigla Street

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