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"Computers in Chemistry" ACS National Meeting - Free recorded webinars 

7/15/2016

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Over 200 recorded oral presentations from the 251st ACS National Meeting held in San Diego, CA are available at ACS Presentations on Demand. 

The theme of this meeting was "Computers in Chemistry" so, the plenary session focused on Computational (Bio-)Chemistry achievements from world leaders in the field: Dr. George C. Schatz, Dr. Sharon Hammes-Schiffer, Dr. David Baker, and Dr. William L. Jorgensen. 

Even if you missed the meeting, you can't miss these lectures available below!


William L. Jorgensen
30 years of free energy perturbation theory: From free energies of hydration to drug discovery

David Baker
Post-evolutionary biology: Design of novel protein structures, functions and assemblies

George C. Schatz
Using self-assembly to make functional materials: Computational perspectives

Sharon Hammes-Schiffer
Proton-coupled electron transfer in catalysis and energy conversion


Also: 
Among the recordings from San Diego are the Kavli Foundation Lecture Series: Innovations in Chemistry (Dr. Emily Carter) and Emerging Leader in Chemistry (Dr. Rommie Amaro), speaking on 

Computing cures: Enabling chemical discovery through the lens of a computational microscope 


Zoe
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Webinar - Key Changes In Drug Discovery

10/14/2015

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In this free webinar, the underlying dynamics driving modern drug discovery with selected industry thought leaders will be discussed.
The online discussion panel includes:
  • Daniel Erlanson, President (Carmot Therapeutics)
  • Jeff Blaney, Director Computational Chemistry & Chemoinformatics (Genentech)
  • Henry Johnson, Senior Scientist (Amgen, Onyx Pharmaceuticals subsidiary)
  • Mark Gurney, CEO (Tetra Discovery Partners)
  • Shirley Louise-May, CDD Advocate (ex-Pfizer)

Register now to reserve your spot in this discussion.

You can read more and share via email or the social media links 
online here.

Zoe

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Strategies to improve solubility of drug candidates

4/2/2015

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These slides have been posted on the Session 2 of the Drug Design and Delivery Symposium
Dr. Michael Walker form BMS presents the factors that govern the aqueous solubility of small molecule drugs. In addition, a number of different strategies for improving solubility through structural modification are presented. Join us to learn what can stand in the way of optimizing solubility and ask your questions. 




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Free Online 2015 Drug Design and Delivery Symposium by ACS

1/21/2015

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The American Chemical Society oranizes a free four-module symposiumon Drug Design and Delivery.

The four modules contain multiple talks on the drug discovery process and are delivered by expert chemists working in top pharmaceutical companies in the world. Attendants will learn about Strategies to Improve Solubility of Drug Candidates, PAINS filters, using PET for Labeling in Drug Discovery & Development, Pharmacokinetic Considerations in Drug Design and Development, and more.

Module 1: Improving Drug Design Efficiency and Efficacy

Module 2: Activity/Potency Screening for Drug Lead and Candidate Optimization

Module 3: Enabling Drug Delivery

Module 4: Pharmacokinetics

Register HERE for free.
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Free Virtual Symposium: Advances in Drug Discovery and Development 

9/17/2014

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On September 24, 2014, a world-class group of scientists from biotech, pharma and academia will present the latest research findings and new technologies that are driving the design, discovery and development of new drugs – from small molecules and monoclonals to RNA therapeutics and gene-editing technologies.

The event is free and organized by the American Chemical Society (ACS) and ACS's magazine C&EN news.

To register for free please follow this link.  Even if you can’t make the live lectures or the time zone is not convenient for you, all presentations will be archived and available on demand for three months.

You will even have the chance to “Walk the floor” in a virtual exhibition hall, participate in panel discussions and Q&A sessions and do live-chat with peers and vendors.

Some of the talks that I find interesting:

Accurate Prediction of Ligand Binding Free Energies - MARK MURCKO, PhD (Disruptive Biomedical LLC)

Design of Protein Structures, Functions and Assemblies - DAVID BAKER, PhD (HHMI/Univ of Washington)

Site-directed ligand discovery for cryptic sites - MICHELLE ARKIN PhD (UCSF)

The Promises and Challenges of Next-Generation Therapeutics - GREG VERDINE, PhD (Warp Drive Bio)

Structure based Drug Design: G-protein coupled receptors using StaR tech - FIONA MARSHALL (Heptares)

Drug Repositioning in the Era of Personalized Medicine - CRAIG WEBB, PhD (NuMedii)

Panel Discussion:The Business of Biotech - LUKE TIMMERMAN, MATT HERPER, MANDY JACKSON

Exploiting cell death for drug discovery - BRENT STOCKWELL, PhD (HHMI/Columbia University)

The VCNDD: CNS Drug Discovery in Academia - CRAIG W. LINDSLEY, PhD (Vanderbilt Center - VCNDD)

Targeting Lysine Acetylation in Cancer - JAY BRADNER, MD (Dana Farber Cancer Institute)


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Fragment-based docking with CHARMM

9/1/2014

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Fragment-based docking: Development of the CHARMMing Web user interface as a platform for Computer-Aided Drug Design

Yuri Pevzner , Emilie Frugier , Vinushka Schalk , Amedeo Caflisch , and H. Lee Woodcock
J. Chem. Inf. Model., Just Accepted Manuscript

Abstract
Web-based front end interfaces to scientific applications are important tools that allow researchers to utilize a broad range of software packages with just an Internet connection and a browser. One such interface, CHARMMing (CHARMM interface and graphics), allows researcher to take advantage of the functionality of the powerful and widely used molecular software package CHARMM. CHARMMing incorporates tasks such as molecular structure analysis, dynamics, multi-scale modeling, and other techniques commonly used by computational life scientists. We have extended CHARMMing's capabilities to include a fragment-based docking protocol that allows users to perform molecular docking and virtual screening calculations either directly on the CHARMMing Web server or on local HPC resources using the self-contained job scripts generated via the Web interface. The docking protocol was evaluated by performing a series of "re-docking's" with direct comparison to top commercial docking software. Results of this evaluation showed that CHARMMing's docking implementation is comparable to many widely used software packages and validates the use of the new CHARMM generalized force field for docking and virtual screening.

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How to create undergraduate drug design projects in the lab

8/3/2014

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The Drug Discovery Today article below describes a new way for chemistry undergraduates to learn about drug discovery.
In a few words,
third year undergraduates with no prior knowledge in medicinal chemistry were first introduced to medicinal chemistry through workshops and tutorials, and then seeked to improve the profile of a weakly potent, insoluble phosphatidylinositide 3-kinase delta(PI3Kd) inhibitor through compound array design,molecular modelling,screening data analysis and the synthesis of target compounds in the laboratory. A special emphasis was given to Team Building, where teams were assembled using the Belbin Team Role questionnaire, which helps identify preferred ways of working in teams. http://www.belbin.com/rte.asp?id=396

Read the full article here.
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Major Changes in the Drug Discovery - 2 min video by Derek Lowe

6/26/2014

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Watch as Dr. Derek Lowe, chemistry blogger for "In the Pipeline" and medicinal chemist for Vertex reviews the major changes in the drug discovery process during his decades of experience in this short, 2 minute video. 

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The PI3K Signaling Pathway in Cancer

6/25/2014

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Watch this 2 min video on the implication of the PI3K pathway in cancer.



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Lessons learned from AstraZeneca's drug pipeline fate 

6/3/2014

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This free article on Nature Reviews Drug Discovery analyzes what are the five most important technical determinants of the drug pipeline success. These are the five ‘R’s:
  • the right target
  • the right patient
  • the right tissue
  • the right safety
  • the right commercial potential
A plethora of drug pipeline data is analyzed and two case studies are highlighted.
and can be downloaded here.


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