Drug and Target Discovery / Design with 3D Models of Everything Ruben Abagyan Computing heavy Lab light.

Slides:

Advertisements

Similar presentations

Leveraging ChemAxon Cheminformatics in an Integrated Drug Discovery and Development Platform Zhenbin Li, Paul Starbard, Jim Gregory, Donald Chen, Paul.

Advertisements

The post-genomic challenge Exploring function across protein families using chemical probes  The CPFM is in early stages of development  Projects focus.

Challenges in new drug discovery in South Asia

In silico small molecule discovery Sales Target gene Discover hit Hit to lead Optimise lead Clinical Target gene identified with a viable assay High throughput.

Overview of Key ICM Features NIBR - Emeryville July

Larissa M. Podust Drug Discovery for Neglected Tropical Diseases Moved to the Skaggs School of Pharmacy from UCSF in December 2014 Center for Discovery.

Lipinski’s rule of five

From Chemoinformatics to Systems Chemical Biology Irene Kouskoumvekaki, Associate Professor, Computational Chemical Biology, CBS, DTU-Systems Biology #27803,

Jeffery Loo NLM Associate Fellow ’03 – ’05 chemicalinformaticsforlibraries.

Challenges in Clinical Applications for Nanotechnology N. Tony Eissa, MD Table 3.

Discovery of new medicines through new models of collaboration Simon Ward Professor of Medicinal Chemistry & Director of Translational Drug Discovery Group.

Molecular Library and Imaging Francis Collins, NHGRI Tom Insel, NIMH Rod Pettigrew, NIBIB Building Blocks and Pathways Francis Collins,NHGRI Richard Hodes,

Bioinformatics Ayesha M. Khan Spring Phylogenetic software PHYLIP l 2.

Important Points in Drug Design based on Bioinformatics Tools History of Drug/Vaccine development –Plants or Natural Product Plant and Natural products.

Bradley Moore Natural Products, Genomics, Drug Discovery Currently funded projects: 1. Bioengineering marine antibiotics (NIAID – R01) 2. Biosynthesis.

Structure and Function of Chemokines/Receptors

Asia’s Largest Global Software & Services Company Genomes to Drugs: A Bioinformatics Perspective Sharmila Mande Bioinformatics Division Advanced Technology.

Computational Analyses of Human Kinome against EGFR-TKIs using Homology Modeling and Molecular Docking Approaches Orathai Sawatdichaikul Institute of Food.

Chapter 13. The Impact of Genomics on Antimicrobial Drug Discovery and Toxicology CBBL - Young-sik Sohn-

Dionicio Siegel – Accessing, Understanding, and Optimizing Compounds We are interested in: Providing synthetic access to unique compounds with promising.

Grand Challenges for Nanomedicine and Nanobiology Workshop Houston, Texas August 27 th, 2007.

Application of e-infrastructure to real research.

OMICS Group Contact us at: OMICS Group International through its Open Access Initiative is committed to make genuine and.

CS 790 – Bioinformatics Introduction and overview.

Introduction to Proteomics 1. What is Proteomics? Proteomics - A newly emerging field of life science research that uses High Throughput (HT) technologies.

1 G. P. S. Raghava Institute of Microbial Technology, Chandigarh.

INFSO-RI Enabling Grids for E-sciencE V. Breton, 30/08/05, seminar at SERONO Grid added value to fight malaria Vincent Breton EGEE.

Bill Gerwick Research Interests Characterizing the ‘weird and wonderful’ natural products of marine algae and cyanobacteria Drug discovery from marine.

Jair Lage de Siqueira-Neto Research Interests: Discovering new chemotherapies to treat: Host-parasite interactions Microbiome / Natural products Chagas.

NIH Council of Councils Meeting November 21, 2008 LINCS Library of Integrated Network-based Cellular Signatures.

Samudrala group - overall research areas CASP6 prediction for T Å C α RMSD for all 70 residues CASP6 prediction for T Å C α RMSD for all.

Biotechnology/Chemical Practice Committee Educational Session AIPLA 2012 Annual Meeting Oct. 25, 2012.

SSPPS Research Retreat January 8, 2015, Martin Johnson House, SIO Goals:  Develop new collaborative research among SSPPS faculty.  Develop translational.

An overview of Bioinformatics. Cell and Central Dogma.

Pathogenomics How this project began: Ann Rose - take advantage of DNA sequence information - genomics Julian Davies - use the information to understand.

Personalized Lung Cancer Treatment: Targeting Stem Cell Pathways David M. Jablons, M.D. Professor and Chief Thoracic Surgery Ada Distinguished Professor.

Project Title Investigators 1 To see TIPS and FAQS for each slide, please look at this template in Notes view.

Dong Wang Transcription, Epigenetics, DNA Repair, and Related Diseases Chemotherapy DNA Damage & Repair Epigenetics Transcription.

Deborah Spector, Ph.D. Research Interests Association of cytomegalovirus with atherosclerosis Mechanisms governing hearing loss as a result of congenital.

GRIDP: Web-enabled Drug Discovery Is there any way I can use computational tools to reduce the number of molecules I have to screen to a manageable number,

Joe Ma Research Interests: Drug Metabolism/PK and Pain Past: Examined and validated methods to evaluate drug-drug interaction/phenotyping studies (e.g.,

Discovery of Therapeutics to Improve Quality of Life Ram Samudrala University of Washington.

Basic Translational Clinical New Pathways to Discovery Harmonization Target ID & Valid. Phases I-III Research Teams of Future Translational Cores Clinical.

Today’s Drug Discovery Process “How Do We Discover Drugs” Dr. Vincent P. Gullo Drew University.

High-Throughput Screening Core Facility at CU-Boulder Wei Wang

전통적인 신약 개발 과정.

Molecular Modeling in Drug Discovery: an Overview

Synthetic Chemistry for the Life Sciences Dial – a – Molecule Workshop, University of Liverpool Jan-12 Where / how can chemistry make greater contribution.

Page 1 Computer-aided Drug Design —Profacgen. Page 2 The most fundamental goal in the drug design process is to determine whether a given compound will.

Telephone    Provider of Global Contract Research Services Accelerating Preclinical Research, Drug Discovery.

SciLifeLab DDD Platform – built for function

Sungkyunkwan University, School of Medicine.

New Approaches to Metabolomics Research

Today’s Drug Discovery Process “How Do We Discover Drugs”

KnowEnG: A SCALABLE KNOWLEDGE ENGINE FOR LARGE SCALE GENOMIC DATA

Translational Research: Case of Istanbul University

Oncogene addiction and synthetic lethality: keys to discovery of new anticancer drugs. Panel A. Normal cells receive environmental signals that activate.

ATOM Accelerating Therapeutics for Opportunities in Medicine

APPLICATIONS OF BIOINFORMATICS IN DRUG DISCOVERY

Important Points in Drug Design based on Bioinformatics Tools

Gpcr antibody With rich experience in antibody discovery and membrane protein studies, experts from Creative Biolabs have launched a cutting-edge membrane.

Molecular Docking Profacgen. The interactions between proteins and other molecules play important roles in various biological processes, including gene.

SPARC – Washington University LEAP Inventor Challenge Program RFP

سرطان الثدي Breast Cancer

“Structure Based Drug Design for Antidiabetics”

Volume 19, Issue 1, Pages (January 2012)

Important Points in Drug Design based on Bioinformatics Tools

How Chemoproteomics Can Enable Drug Discovery and Development

Volume 19, Issue 8, Pages (August 2011)

Chronic Chagas Disease and Potential Natural Products

Presentation transcript:

Drug and Target Discovery / Design with 3D Models of Everything Ruben Abagyan Computing heavy Lab light

Target library (3K), Pocketome Compound library (7M) 3D homology modeling and design, DBases Compound (Pre-) Screening and Drug Repurposing Screening for a multi-target profile (3000 targets) Finding targets of leads from a phenotypic assay Predicting adverse effects of drugs and environmental compounds Research Interests

UCSD Lab Irina Kufareva, scientist Andrey Ilatovsky, postdoc Chris Edwards, SDSC, computer admin Current Students and Visitors Trevor Zandi protein design Kirti Zandhwal, grad student, drug repurposing Aina Ravna, Norway, vis. Scholar Anna Subbotina, Norway, grad student T. Schleret & Tibo Ali, Pharmacy students, France, Severe adverse effects Active UCSD Collaborations Tracy Handel lab, U01, chemokine receptors Pradipta Ghosh, breast cancer, GIV, protein design JoAnn Trejo, s.m. PAR1 inhibitors Marion Sewer, dev. LRH1 and SF1 Larissa Podust, CYP51 inh. for Chagas Active Outside UCSD Antibiotics&Sensors: FtsZ, β-lactamase : Kwok-Yin Wong lab, HKPU Edmond (Dik Lung) Ma, Baptist U. GPCR structures and modulators Ray Stevens lab, USC, U54 Mark Yeager, UVa, R01 Joel Linden’s LJIAI, Adenosine Receptors Partick Sexton, Arthur Christopoulos Larry Miller lab, Mayo, Arizona, diabetes Transporters: connexins (Yeager) Ravna & Sylte labs, Uni Tromso, Norway Sildenafil analogs as ABCC5 inhibitors. Green Chemistry, Endocrine Disruption Bruce Blumberg and TiPED team Funding NIGMS, GC R01 on modeling & docking U54 GPCR Network U01 on Chemokine Receptors Advancing Green Chemistry Funding NIGMS, GC R01 on modeling & docking U54 GPCR Network U01 on Chemokine Receptors Advancing Green Chemistry On-going Collaborations

Proposed SSPPS Collaborations Further develop projects with Tracy DD projects with Larissa, Marion, Dong and Jim New Projects/Interfaces: – Early Drug Alerts and therapeutic dbase analysis (with clinical faculty, Felix, Jeremiah,.. ) – Informatics, Data analysis, Web Servers and Databases – Massive Docking Compound Screens ( Jair ) – Discovery MOAs and potential Adverse Effects via Massive Target Screens – Rational Protein, Peptide and Cyclic Peptide designs – Develop projects with Dionicio (chemistry)