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Visit us at the ACS Spring 2011 Conference & Exhibition in Anaheim, CA

Follow the ACS Meeting on Twitter: #acsanaheim

March 28-30, 2011
Booth #353
Anaheim Convention Center

Join us at the annual ACS Spring 2011 Conference & Exhibition in Anaheim, CA and meet with Accelrys product experts who will be showcasing the latest developments in Pipeline Pilot, Discovery Studio, Materials Studio and DiscoveryGate. Stop by booth 353 and learn how our solutions can help you streamline workflows, reduce operating costs and increase potential for innovation.

Learn how our products are being used to solve R&D challenges by attending the following talks and posters:


Free Energies of Binding from Large-Scale Density Functional Theory

Sunday, March 27, 2011 - 04:15 PM
Location: Anaheim Convention Center
Room: Room 212A

Dr Chris-Kriton Skylaris, Mr Stephen Fox, Mr Chris Pittock, Professor Jonathan W. Essex, Dr Thomas Fox, Dr Christofer Tautermann, Dr Noj Malcolm. Chemistry, University of Southampton, Southampton, United Kingdom; Lead Identification and Optimization, Boehringer Ingelheim, Germany; Accelrys Limited, Cambridge, United Kingdom

Calculating free energies of binding of ligands to proteins requires accurate interaction energies and typically extensive sampling of the configurational space of the molecules involved. Classical molecular dynamics based techniques are often used for this task, within free energy schemes of varying sophistication[1] but the empirical nature of the force fields means that important energy contributions such as the electronic polarisation may not be captured adequately. One way to overcome this limitation is to calculate relative free energies of binding via classical MD with a rigorous statistical mechanics approach and then “mutate” the MM system to a QM/MM system [2,3]. We intend to go beyond the QM/MM methodology and treat the entire protein at the ab initio QM level through near-complete basis set calculations with the ONETEP linear-scaling DFT program [4]. Validation and tests of this approach will be presented towards calculations of free energies for well-known proteins with thousands of atoms.


Docking and Scoring in Discovery Studio

Monday, March 28 - 9:20 am
Location: Anaheim Convention Center
Room: Room 213B

Dr Allister J Maynard PhD, Dr Tedman Ehlers PhD, Dr Jürgen Koska PhD. Accelrys, San Diego, CA, United States

This presentation covers a review of the docking tools available from Discovery Studio, including comparative results for both binding mode prediction and virtual screening. In particular CDOCKER is a CHARMm based docking routine for high-accuracy docking. Enhancements and automation of the CDOCKER will be discussed and comparisons made to other docking routines.

Dynamic Characterization of Co/TiO2 Fischer-Tropsch Catalysts with Infrared Spectroscopy and DFT Calculations

Tuesday, March 29 - 9:15 am
Location: Anaheim Marriott
Room: Grand Blrm B

Jie Gao, Emiel de Smit, George B. Fitzgerald, Bert M. Weckhuysen, Simon G. Podkolzin. Department of Chemical Engineering and Materials Science, Stevens Institute of Technology, Hoboken, New Jersey, United States; Department of Inorganic Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, 3584CA Utrecht, The Netherlands; Accelrys, San Diego, California, United States

A series of catalysts with cobalt nanoparticles supported on titania were studied as a function of the preparation method and reduction temperature. The catalysts were characterized by a variety of techniques, including infrared spectroscopy under actual reaction conditions. A close integration between experimental techniques and density functional theory calculations with vibrational analyses allowed us, for the first time, to monitor and interpret dynamic catalyst surface changes. The catalysts were found to transform dynamically, depending on the pretreatment and reaction conditions, between metallic Co and Co(II) oxide, resulting in significant activity changes. These results were used to develop a new methodology for evaluating the oxidation extent of cobalt nanoparticles based on infrared spectroscopic measurements and to assess reaction mechanisms at the molecular level on experimentally calibrated surface models.


Design and synthesis of novel and selective IKK inhibitors

Sunday, March 27th, 7:00 pm
Location: Anaheim Convention Center
Room: Hall B

Mr Sabin Llona-Minguez, Dr. Nahoum Anthony, Prof. Simon Mackay. Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, Glasgow, United Kingdom

As part of a multidisciplinary project targeting hormone refractory prostate cancer, a collection of small molecules were screened against IKK and NF-kB. Initial screening revealed a purine-like scaffold as a moderate inhibitor of IKK. Derivatization of this initial hit allowed us to develop a single-digit micromolar inhibitor of IKK, with a 30-fold selectivity of one isoform over the other and good P450 metabolism profile. In order to understand the structure activity relationship (SAR), we built a homology model using Accelrys Discovery Studio software. This hypothetical 3D model, guided us through the design of new chiral amine ligands for our scaffold in order to increase potency and control selectivity.

Here we would like to present the asymmetric synthesis of enantiopure cis-3 and trans-3-arylcyclohexylamines, 3-aminocyclopentane-1,2-diols and 4-aminocyclopentane-1,2,3-triols as ligands for our IKK inhibitor scaffold.

Validation of in-silico model predicting passive blood brain barrier permeabilit

Monday, August 23, 2010 8:30 - 11:00AM
Location: Anaheim Convention Center
Room: Hall B (Undergraduate Poster Session)

Daniel Neagu, Igor Mochalkin. Belmont High School, Belmont, MA, United States; Drug Discovery Informatics, EMD Serono Research Institute, Rockland, MA, United States

Computational models that estimate Blood Brain Barrier (BBB) penetration of small molecules are important in-silico drug discovery tools. First, these models are commonly used in the design of lead candidates targeting the Central Nervous System (CNS) to increase the potential for success of the CNS drugs. Second, the models are also important for the design of molecules targeting non-CNS compartments to minimize a chance of undesired side effects associated with the brain penetration. Herein, we present of a novel BBB prediction approach that combines a rule-based BBB prediction based on the physical properties, including molecular weight, polar surface area, logD and number of nitrogen and oxygen atoms, and a quantitative linear regression model, derived from a set of the existing CNS and non-CNS drugs and implemented in the Pipeline Pilot software (Accelrys Inc., San Diego). Results of the validation studies for this new approach will be presented and discussed.

Not yet registered? Download a free Exhibit Only Pass that will provide access to the exhibition hall and poster sessions (Use Priority Code: ANA740)

We look forward to seeing you in Anaheim!

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