Short Course 3

Integrative Drug Discovery: Medicinal Chemistry, Structural Biology, In Silico Methods and beyond

Organizer: Daniela B. B. Trivella

Trainers: Marcos Cunha (CNPEM), Danieli Gonçalves (CNPEM), Raphael Meneghello (CNPEM), Marjorie Bruder (CNPEM), Rafaela Ferreira (UFMG), Thiago Cunha (FMRP/USP).

Daniela B. B. Trivella

Rafaela Salgado Ferreira

Raphael Meneghello

Ana Carolina Migliorini Figueira

Daniel Gedder

Danieli Cristina Gonçalves

Marcos Guilherme da Cunha

Marjorie Bruder

Daniela B. B. Trivella: Coordinator of the Drug Discovery Division of the National Laboratory of Biosciences (LNBio/CNPEM, Campinas, SP). She holds a degree in Biological Sciences (2003) and a Master’s degree in Biotechnology (2006) from the Federal University of Santa Catarina, a PhD in Biomolecular Physical Sciences (2010) from the University of São Paulo, and a Post-Doctorate at the Institute of Chemistry, UNICAMP (2010-2013), at the Scripps Institute of Oceanography of the University of California at San Diego (United States, 2012) and at the Institute of Cell Signaling of the University of Nottingham (England, 2015-2016). Her main research interest is the discovery of new bioactive natural products, allosteric modulators of proteins of pharmaceutical interest and their development into new drugs. She develops new tools for the discovery, characterization and production of new natural products and customized derivatives for drug discovery projects with Academia and Industry.

Description

The short course “Integrative Drug Discovery beyond Chemistry: from Structural Biology to In Silico Methods” is dedicated to early carrier scientists working on medicinal chemistry, structural biology, in silico methods and new approaches that can be integrated to drug discovery pipelines. The short course aims to provide an overview of drug discovery and development, while focusing on the main methods and strategies to progress molecules to conclude the discovery phase. A special focus will be given to structural biology methods, nowadays applied in high throughput, and novel opportunities, provided by in silico methods and 3D in vitro tools, that can speed up the discovery phase and optimize clinical translation.

Target Audience

researchers (pursuing or having a Ph.D. degree) from chemical and/or biological sciences currently working in drug discovery projects.

Number of Available Slots

50 (room Brava).

Program

September 20th (Saturday)

13:00-14:00 Introduction to Drug Discovery and Development (and the importance of Structural Biology and in silico/AI methods in DD)

Daniela B B Trivella – LNBio-CNPEM

Main topics: Drug Discovery and Development Overview and Strategies, the importance of clinical translation, target validation, TRLs in DD, TPP, the discovery phase and the increasing importance of structural biology, in silico methods/AI and 3D models in DD.

14:00-15:00 Chemical libraries and compound management

Marcos Cunha – LNBio-CNPEM

Main topics: chemical spaces, types of chemical sources (drug like compounds, natural products, fragments, PROTACS, DNA encoded), collaborative approaches (EU-open: Europe, Compounds Australia: Australia, NCI/NIH: USA, Bank of Molecules: Brazil), compound management.

15:00-15:30 Coffee-break

15:30-16:00 Bioassays

Danieli Gonçalves – LNBio-CNPEM

Main topics: biochemical, biophysical and cell assays for DD, assay metrics, screening cascade and strategies for hit discovery and validation.

16:00- 16:45 Structural biology applied to DD

Raphael Meneghello – LNBio-CNPEM

Main topics: structural biology techniques applied to DD (crystallography, NMR and cryoEM overviews), HT screening using structural biology methods (fragment screening and natural product capture).

16:45- 17:00 Open facilities at LNBio-CNPEM applied to Drug Discovery

Jose Carlos Quilles Junior – LNBio-CNPEM

Main topics: Brief presentation of open facilities available at LNBio closely related to Drug Discovery, especially the Bioassay Laboratory (LBE-LNBio).

September 21st (Sunday)

08:00-08:45 Medicinal Chemistry – part 1

Marjorie Bruder – LNBio-CNPEM

Main topics: Chemical/biological relationships, drug properties, assays to assess them and strategies to improve them.

08:45-9:30 Medicinal Chemistry – part 2

Daniel Gedder – USP

Main topics: Examples of hit progressing in the DD cascade.

09:30-10:00 Clarivate Cortellis Drug Discovery Intelligence (CDDI), access through a new agreement with CAPES’s Portal de Periódicos

Paula Asprino – Clarivate

Main topics: Examples on how to use the CDDI platform to assist Drug Discovery in the topics mentioned so far in the workshop.

10:00-10:30 Coffee-break

10:30-11:20 In silico/AI models applied to DD

Rafaela Ferreira – UFMG

Main topics: models for: target structure, ligand:protein, drug properties (ADME) predictions, models for: side effects and clinical translation predictions.

11:20-11:50 3D models and tools in DD

Ana Carolina Figueira – LNBio-CNPEM

Main topics: 3D models opportunities, 3D models in DD (HoC, cell permeation and beyond).

11:50-12:00 General discussion and perspectives

Daniela B B Trivella – LNBio-CNPEM