Technical Program Listing

ACS Chemical Information Division (CINF)
249th ACS National Meeting, Spring 2015
Denver, CO (March 22-26, 2015)

CINF Symposia

Erin Bolstad, Program Chair

[Created Sat Mar 21 2015, Subject to Change]

CINF: Getting to the Best Reaction: Tools for Finding a Needle in a Haystack
10:00am - 11:50am
Sunday, March 22

Room 110 - Colorado Convention Center
Roger Schenck, Organizing
Roger Schenck, Presiding
10:00am-10:05am Introductory Remarks

10:05am-10:30am
CINF 1: Automated design of realistic organometallic complexes and catalysts

*Vidar Jensen, Vidar.Jensen@kj.uib.no


Marco Foscato1 , Giovanni Occhipinti1 , Vishwesh Venkatraman2 , Bjørn Alsberg2 , Vidar Jensen1

Abstract

10:30am-10:55am
CINF 2: Different needles for different tailors: How specialized reaction search algorithms support scientists working in various research areas

*Valentina Eigner Pitto, ve@infochem.de


Valentina Eigner Pitto1 , Josef Eiblmaier1 , Hans Kraut1 , Heinz Saller1 , Peter Loew1

Abstract

10:55am-11:20am
CINF 3: Classification of scientific journal articles for the NIST Thermodynamic Research Center

*Alden Dima, alden.dima@nist.gov


Alden Dima2 , Yuanyuan Feng3 , Sharief Youssef2 , Kenneth Kroenlein1

Abstract

11:20am-11:45am
CINF 4: Mining electronic lab notebooks for synthetic needles (or gems)

*Philip McHale, phil.mchale@perkinelmer.com


Philip McHale2
2 PerkinElmer, Menlo Park, California, United States


Abstract
11:45am-11:50am Concluding Remarks
CINF: Defining 'Value' in Scholarly Communications: Evolving Ways of Evaluating Impact on Science
1:00pm - 4:35pm
Sunday, March 22

Room 110 - Colorado Convention Center
Sara Rouhi, Teri Vogel, Organizing
Sara Rouhi, Teri Vogel, Presiding

1:00pm-1:25pm
CINF 5: Withdrawn

1:25pm-1:50pm
CINF 6: Dynamic evaluation of impact for scholarly communications in the field of thermophysical properties

*Robert Chirico, robchirico@comcast.net


Robert Chirico1 , Vladimir Diky1 , Joseph Magee1 , Ala Bazyleva1 , Chris Muzny1 , Kenneth Kroenlein1

Abstract

1:50pm-2:15pm
CINF 7: Impact of crystal structures over the last, and next, 50 years

*Suzanna Ward, ward@ccdc.cam.ac.uk


Suzanna Ward1 , Ian Bruno1 , Colin Groom1

Abstract

2:15pm-2:40pm
CINF 8: Give me kudos for taking responsibility for self-marketing my scientific publications and increase impact

*Antony Williams, tony27587@gmail.com


Antony Williams1,2 , Will Russell3 , Melinda Kenneway4 , Louise Peck4

Abstract
2:40pm-2:55pm Intermission

2:55pm-3:20pm
CINF 9: How do you define the value of something if it’s free? Observations on Caltech’s Institutional Repository

*Donna Wrublewski, dtwrub@caltech.edu


Donna Wrublewski1 , George Porter1

Abstract

3:20pm-4:10pm
CINF 10: Redefining value: Alternative metrics and research outputs

*Kiyomi Deards, kiyomideards@gmail.com


Kiyomi Deards2 , Raychelle Burks1 , Sara Rouhi3 , William Gunn4

Abstract
CINF: Research Results: Reproducibility, Reporting, Sharing & Plagiarism
8:30am - 11:50am
Monday, March 23

Room 110 - Colorado Convention Center
Martin Hicks, Organizing
Martin Hicks, Presiding
8:30am-8:35am Introductory Remarks

8:35am-9:05am
CINF 11: Addressing researcher Incentives for publishability over accuracy

*Sara Davis Bowman, sed8n@virginia.edu


Sara Davis Bowman1 , Brian Nosek1,2

Abstract

9:05am-9:35am
CINF 12: Ethics in publishing: Editorial and related experiences

*Paul Weiss, psw@cnsi.ucla.edu


Paul Weiss1

Abstract

9:35am-10:05am
CINF 13: Data management and the research record in research misconduct investigations

*Kenneth Busch, kbusch@nsf.gov


Kenneth Busch1

Abstract
10:05am-10:20am Intermission

10:20am-10:50am
CINF 14: Irreproducibility in the scientific literature or: How often do scientists tell the truth, the whole truth and nothing but the truth?

*Robert Bergman, rbergman@berkeley.edu


Robert Bergman1,2

Abstract

10:50am-11:20am
CINF 15: Interplay of prior information and new data in high-throughput small-molecule studies

*Paul Clemons, pclemons@broadinstitute.org


Paul Clemons1

Abstract

11:20am-11:50am
CINF 16: STRENDA – proposing minimum information for reporting functional enzymology data

*Carsten Kettner, ckettner@beilstein-institut.de


Carsten Kettner1 , Martin Hicks1

Abstract
CINF: Research Results: Reproducibility, Reporting, Sharing & Plagiarism
1:30pm - 4:45pm
Monday, March 23

Room 110 - Colorado Convention Center
Martin Hicks, Organizing
Carsten Kettner, Presiding

1:30pm-2:00pm
CINF 17: Reproducibility in organic synthesis

*Rick Danheiser, danheisr@mit.edu


Rick Danheiser1

Abstract

2:00pm-2:30pm
CINF 18: Data and models, models and data

*Timothy Clark, Tim.Clark@fau.de


Timothy Clark1 , Christian Kramer2

Abstract

2:30pm-3:00pm
CINF 19: Reproducibility and the quality of chemical probes

*aled edwards, aled.edwards@utoronto.ca


aled edwards1

Abstract
3:00pm-3:15pm Intermission

3:15pm-3:45pm
CINF 20: MIRAGE – the minimum information required for a glycomics experiment: Rationale and progress

*William York, will@ccrc.uga.edu


William York2 , Carsten Kettner1 , Rene Ranzinger2

Abstract

3:45pm-4:15pm
CINF 21: Reporting and reuse of crystal structure data and knowledge

*Ian Bruno, bruno@ccdc.cam.ac.uk


Ian Bruno1 , Suzanna Ward1 , Colin Groom1

Abstract

4:15pm-4:45pm
CINF 22: Reproducibility and variance of literature compound structure and bioassay data

*John Overington, jpo@ebi.ac.uk


John Overington1

Abstract
CINF: Sci-Mix
8:00pm - 10:00pm
Monday, March 23

Hall C - Colorado Convention Center

8:00pm-10:00pm
CINF 11: Addressing researcher Incentives for publishability over accuracy

*Sara Davis Bowman, sed8n@virginia.edu


Sara Davis Bowman1 , Brian Nosek1,2

Abstract

8:00pm-10:00pm
CINF 1: Automated design of realistic organometallic complexes and catalysts

8:00pm-10:00pm
CINF 20: MIRAGE – the minimum information required for a glycomics experiment: Rationale and progress

*William York, will@ccrc.uga.edu


William York2 , Carsten Kettner1 , Rene Ranzinger2

Abstract

8:00pm-10:00pm
CINF 23: Chemical literature: A comparison of most important databases for searching the chemical literature from an undergraduate perspective

*Neelam Bharti, neelambh@ufl.edu


Neelam Bharti1

Abstract

8:00pm-10:00pm
CINF 24: From lab to the libraries: A new route for chemistry librarianship

*Neelam Bharti, neelambh@ufl.edu


Neelam Bharti1

Abstract

8:00pm-10:00pm
CINF 25: 3Dmol.js: Simple visualization and sharing of 3D molecular data

*David Koes, dkoes@pitt.edu


David Koes1 , Nicholas Rego1,2

Abstract

8:00pm-10:00pm
CINF 26: Sharing and reproducibility/replication: An NIH view

*Philip Bourne, pebourne@gmail.com


Philip Bourne1

Abstract

8:00pm-10:00pm
CINF 34: Highly visual representation methods for comparison of chemical structures and related properties

*Jess Sager, jess.sager@yahoo.com


Jess Sager1 , Philip Mounteney1 , Curtis Snyder1 , Tamsin Mansley2

Abstract

8:00pm-10:00pm
CINF 35: Overview of the analytical Information markup language

*Stuart Chalk, schalk@unf.edu


Stuart Chalk1

Abstract

8:00pm-10:00pm
CINF 36: Thermophysical property dissemination utilizing an XML-based standard

*Kenneth Kroenlein, kenneth.kroenlein@nist.gov


Kenneth Kroenlein1 , Robert Chirico1 , Vladimir Diky1 , Ala Bazyleva1 , Joseph Magee1 , Chris Muzny1

Abstract

8:00pm-10:00pm
CINF 37: Standard data format for computational chemistry: CSX

*Stuart Chalk, schalk@unf.edu


Stuart Chalk1 , Neil Ostlund2 , Mirek Sopek3 , Bing Wang2

Abstract

8:00pm-10:00pm
CINF 3: Classification of scientific journal articles for the NIST Thermodynamic Research Center

8:00pm-10:00pm
CINF 44: Building a standard for standards: The ChAMP project

*Stuart Chalk, schalk@unf.edu


Stuart Chalk1 , Antony Williams2

Abstract

8:00pm-10:00pm
CINF 4: Mining electronic lab notebooks for synthetic needles (or gems)

8:00pm-10:00pm
CINF 5: Withdrawn

8:00pm-10:00pm
CINF 6: Dynamic evaluation of impact for scholarly communications in the field of thermophysical properties

*Robert Chirico, robchirico@comcast.net


Robert Chirico1 , Vladimir Diky1 , Joseph Magee1 , Ala Bazyleva1 , Chris Muzny1 , Kenneth Kroenlein1

Abstract
CINF: Research Results: Reproducibility, Reporting, Sharing & Plagiarism
8:30am - 11:50am
Tuesday, March 24

Room 110 - Colorado Convention Center
Martin Hicks, Organizing
Martin Hicks, Presiding
8:30am-8:35am Introductory Remarks

8:35am-9:05am
CINF 26: Sharing and reproducibility/replication: An NIH view

*Philip Bourne, pebourne@gmail.com


Philip Bourne1

Abstract

9:05am-9:35am
CINF 27: Globalization of Big Data: Access, integration, and quality control issues

*Stephen Boyer, skboyer@gmail.com


Stephen Boyer1 , Evan Bolton2 , Richard Martin3 , Eric Louie3 , Thomas Griffin1 , Gang Fu2 , Bo Yu2

Abstract

9:35am-10:05am
CINF 28: Flagging and curating erroneous chemical and biological records using cheminformatics to ensure data reproducibility

*Denis Fourches, fourches@email.unc.edu


Denis Fourches1

Abstract
10:05am-10:20am Intermission

10:20am-10:50am
CINF 29: Increasing open communication to facilitate reproducibility

*Courtney Soderberg, courtney@cos.io


Courtney Soderberg1

Abstract
CINF: Molecular & Structural 2D & 3D Chemical Fingerprinting: Computational Storing, Searching, & Comparing Molecular & Chemical Structures
1:30pm - 4:25pm
Tuesday, March 24

Room 110 - Colorado Convention Center
Rachelle Bienstock, Organizing
Rachelle Bienstock, Presiding
1:30pm-1:35pm Introductory Remarks

1:35pm-2:00pm
CINF 30: Insights into molecular similarity from crystal structures

*Colin Groom, groom@ccdc.cam.ac.uk


Colin Groom2 , Suzanna Ward2 , Ian Bruno2 , Shyam Vyas1 , Neil Feeder2

Abstract

2:00pm-2:25pm
CINF 31: Do chiral fingerprints and descriptors work?

*S Joshua Swamidass, swamidass@gmail.com


S Joshua Swamidass2 , Grover Miller1 , Tyler Hughes2 , Jessica Hartman1 , Steven Cothren1

Abstract
2:25pm-2:40pm Intermission

2:40pm-3:05pm
CINF 32: Similarity to SAR - interactive navigation of similarity relationships to guide optimization

*Matthew Segall, matthew.d.segall@gmail.com


Matthew Segall1 , Edmund Champness1 , James Chisholm1 , Chris Leeding1 , Peter Hunt1 , Alex Elliott1 , Samuel Dowling1 , Hector Garcia1

Abstract

3:05pm-3:30pm
CINF 33: Database fingerprint clustering methods using KNIME

*Rachelle Bienstock, rachelleb1@gmail.com


Rachelle Bienstock1

Abstract

3:30pm-3:55pm
CINF 34: Highly visual representation methods for comparison of chemical structures and related properties

*Jess Sager, jess.sager@yahoo.com


Jess Sager1 , Philip Mounteney1 , Curtis Snyder1 , Tamsin Mansley2

Abstract
3:55pm-4:00pm Concluding Remarks
CINF: Development & Use of Data Format Standards for Cheminformatics
9:00am - 11:55am
Wednesday, March 25

Room 110 - Colorado Convention Center
David Martinsen, Organizing
David Martinsen, Presiding
9:00am-9:05am Introductory Remarks

9:05am-9:35am
CINF 35: Overview of the analytical Information markup language

*Stuart Chalk, schalk@unf.edu


Stuart Chalk1

Abstract

9:35am-10:05am
CINF 36: Thermophysical property dissemination utilizing an XML-based standard

*Kenneth Kroenlein, kenneth.kroenlein@nist.gov


Kenneth Kroenlein1 , Robert Chirico1 , Vladimir Diky1 , Ala Bazyleva1 , Joseph Magee1 , Chris Muzny1

Abstract

10:05am-10:35am
CINF 37: Standard data format for computational chemistry: CSX

*Stuart Chalk, schalk@unf.edu


Stuart Chalk1 , Neil Ostlund2 , Mirek Sopek3 , Bing Wang2

Abstract
10:35am-10:50am Intermission

10:50am-11:20am
CINF 38: Development of an ontology specific to computational chemistry

*Mirek Sopek, sopekmir@makolab.pl


Mirek Sopek1 , Stuart Chalk1 , Bing Wang1 , Louis Nardozi1 , Neil Ostlund1

Abstract

11:20am-11:50am
CINF 39: Importance of data standards for large scale data integration in chemistry

*Antony Williams, tony27587@gmail.com


Antony Williams1 , Valery Tkachenko2 , Alexey Pshenichnov3 , Ken Karapetyan1 , Carlos Coba4

Abstract
11:50am-11:55am Concluding Remarks
CINF: Development & Use of Data Format Standards for Cheminformatics
1:30pm - 4:25pm
Wednesday, March 25

Room 110 - Colorado Convention Center
David Martinsen, Organizing
David Martinsen, Presiding
1:30pm-1:35pm Introductory Remarks

1:35pm-2:05pm
CINF 40: InChI as the chemical data format standard for cheminformatics

*Stephen Heller, steve@hellers.com


Stephen Heller1

Abstract

2:05pm-2:35pm
CINF 41: Withdrawn
2:35pm-2:50pm Intermission

2:50pm-3:20pm
CINF 42: JCAMP-MOL: A JCAMP-DX extension to allow integrated delivery of structural models and correlated spectral data

*Robert Hanson, hansonr@stolaf.edu


Robert Hanson1 , Robert Lancashire2

Abstract

3:20pm-3:50pm
CINF 43: Communicating crystal structures: Successes, challenges, and opportunities

*Ian Bruno, bruno@ccdc.cam.ac.uk


Ian Bruno1 , Colin Groom1 , Suzanna Ward1

Abstract

3:50pm-4:20pm
CINF 44: Building a standard for standards: The ChAMP project

*Stuart Chalk, schalk@unf.edu


Stuart Chalk1 , Antony Williams2

Abstract
4:20pm-4:25pm Concluding Remarks

Cosponsored Symposia

COMP: Drug Discovery
1:30pm - 4:45pm
Monday, March 23

Mile High Ballroom, 4E - Colorado Convention Center
Y. Jane Tseng, Scott Wildman, Organizing
Y. Jane Tseng, Scott Wildman
Cosponsored by: CINF and MEDI, Presiding

1:30pm-2:00pm
COMP 104: Methodology for machine learning in chemical design

*Seifu Chonde, sjc294@psu.edu


Seifu Chonde1 , Joey Storer2 , Karl Mueller3 , Soundar Kumara1

2:00pm-2:30pm
COMP 105: PubChem and big data

*Sunghwan Kim, kimsungh@ncbi.nlm.nih.gov


Sunghwan Kim1 , Gang Fu1 , Lianyi Han1 , Bo Yu1 , Lewis Geer1 , Asta Gindulyte1 , Siqian He1 , Paul Thiessen1 , Evan Bolton1 , Stephen Bryant1

2:30pm-3:00pm
COMP 106: Toward the ubiquitous use of cheminformatics: From the development of reliability boosters for structure-based molecular docking to the analysis and modeling of hyperdimensional HTS data

*Denis Fourches, fourches@email.unc.edu


Denis Fourches1
3:00pm-3:15pm Intermission

3:15pm-3:45pm
COMP 107: Evaluating structural toxicity alerts with metabolism and reactivity models

*Tyler Hughes, tyler@wustl.edu


Tyler Hughes3 , Grover Miller1 , S Joshua Swamidass2

3:45pm-4:15pm
COMP 108: Predicting regioselectivity and lability of cytochrome P450 metabolism using quantum mechanical simulations

*Jonathan Tyzack, jon@optibrium.com


Matthew Segall1 , Jonathan Tyzack1 , Peter Hunt1

4:15pm-4:45pm
COMP 109: In silico approaches to CYP P450 site-of-metabolism (SOM) and microsomal stability prediction

*Johannes Voigt, johannes.voigt@gilead.com


Johannes Voigt1 , Uli Schmitz1
COMP: Drug Discovery
8:30am - 11:45am
Tuesday, March 24

Mile High Ballroom, 4E - Colorado Convention Center
Y. Jane Tseng, Scott Wildman, Organizing
Y. Jane Tseng, Scott Wildman
Cosponsored by: CINF and MEDI, Presiding

8:30am-9:00am
COMP 134: Flexible CDOCKER: Development and application of a docking method incorporating non-rigid receptors within CHARMM

*Jessica Gagnon, gagnonj@umich.edu


Jessica Gagnon1 , Sean Law1 , Charles Brooks2

9:00am-9:30am
COMP 135: Small molecule design using single step free energy perturbation (SSFEP): Blinded validation against the relative binding affinities of inhibitors of p38 and ACK1 kinases

*Rajiah Denny, aldrin.denny@gmail.com


E. Prabhu Raman1 , Alexander Mackerell1,2 , Rajiah Denny3

9:30am-10:00am
COMP 136: Expert system for predicting different local structure-activity relationship environments using the concept of emerging chemical patterns

*Vigneshwaran Namasivayam, vnamasiv@uni-bonn.de


Vigneshwaran Namasivayam1 , Disha Gupta-Ostermann2 , Jenny Balfer2 , Juergen Bajorath2
10:00am-10:15am Intermission

10:15am-10:45am
COMP 137: Scoring doesn't work -- or does it?

*Carsten Detering, detering@biosolveit.com


Carsten Detering1

10:45am-11:15am
COMP 138: ProBiS-ligands: A web server for prediction of ligands by examination of protein binding sites

*Dusanka Janezic, dusanka.janezic@gmail.com


Dusanka Janezic1 , Janez Konc2

11:15am-11:45am
COMP 139: Movable type method applied to the biomolecules study

*Zheng Zheng, laozhengzz@gmail.com


Zheng Zheng2 , Melek Ucisik3 , Kenneth Merz1
COMP: Drug Discovery
1:30pm - 4:45pm
Tuesday, March 24

Mile High Ballroom, 4E - Colorado Convention Center
Y. Jane Tseng, Scott Wildman, Organizing
Y. Jane Tseng, Scott Wildman
Cosponsored by: CINF and MEDI, Presiding

1:30pm-2:00pm
COMP 164: Predicting melting points of drug-like molecules using free energy perturbation

*Rajiah Denny, aldrin.denny@gmail.com


Rajiah Denny1 , Saivenkataraman Jayaraman2 , Rayomand Unwalla3 , Mark Bunnage3

2:00pm-2:30pm
COMP 165: Biasing potential replica exchange multisite λ-dynamics: Toward scalable and simultaneous free energy calculations of more than 1000 compounds

*Garrett Goh, gbgoh@umich.edu


Garrett Goh1 , Kira Armacost1 , Charles Brooks III1,2

2:30pm-3:00pm
COMP 166: Thermodynamics of ligand binding - consequences of local environment for drug optimization

*Johan Ulander, ljaulander@yahoo.com


Johan Ulander1
3:00pm-3:15pm Intermission

3:15pm-3:45pm
COMP 167: Toward a complete, fully knowledge-driven pseudo force field for protein-ligand interactions

*Marcel Verdonk, marcel.verdonk@astx.com


Marcel Verdonk1

3:45pm-4:15pm
COMP 168: Hierarchy of density functional theory-based benchmarks for a chemical space relevant to drug discovery applications

*Art Bochevarov, art.bochevarov@schrodinger.com


Art Bochevarov1

4:15pm-4:45pm
COMP 169: Rational design of potent factor VIIa inhibitors using quantum chemical methods

*Daniel Cheney, cheneyd@bms.com


Daniel Cheney1 , Indawati Delucca1 , Peter Glunz1 , Wen Jiang1 , Vladimir Ladziata1 , Brandon Parkhurst1 , Yanfeng Zhang1 , Yan Zou1 , Jeffrey Bozarth1 , Joseph Luettgen1 , Alan Rendina1 , Luciano Mueller2 , Anzhi Wei2 , John Newitt2 , James Tamura2 , Dietmar Seiffert1 , Pancras Wong1 , Ruth Wexler1 , E. Priestley1
COMP: Drug Discovery
8:30am - 11:45am
Wednesday, March 25

Mile High Ballroom, 4E - Colorado Convention Center
Y. Jane Tseng, Scott Wildman, Organizing
Y. Jane Tseng, Scott Wildman
Cosponsored by: CINF and MEDI, Presiding

8:30am-9:00am
COMP 330: Halogen bonds in drug design

*Suman Sirimulla, ssirimulla@miners.utep.edu


Suman Sirimulla1

9:00am-9:30am
COMP 331: Highly visual workflow for designing, selecting and enumerating new compounds for assay

*Jess Sager, jess.sager@yahoo.com


Jess Sager1 , Tamsin Mansley2 , Philip Mounteney1
9:30am-9:45am Intermission

9:45am-10:15am
COMP 332: Discovery of new and diverse TLR9 receptor antagonists for regulating innate immune reactions

*Amiram Goldblum, amiram@vms.huji.ac.il


Amiram Goldblum1 , Anke Burger-Kentischer2 , Angela Mattes2 , Maria Zatsepin1

10:15am-10:45am
COMP 333: In silico design, synthesis, and assays of specific substrates and peptidomimetic inhibitors for proteinase 3

*Nathalie Reuter, nathalie.reuter@mbi.uib.no


Shailesh Narawane1,3 , Cedric Grauffel1,3 , Anne-Sophie Schillinger1,3 , Bengt Erik Haug2 , Nathalie Reuter1,3

10:45am-11:15am
COMP 334: Ligand based drug design of novel pyrimidine derivatives as Tankyrase inhibitors for the treatment of colorectal cancer

*Abhishek Patel, 13mph601@nirmauni.ac.in


Abhishek Patel1 , Hardik Bhatt2
COMP: Drug Discovery
1:30pm - 5:15pm
Wednesday, March 25

Mile High Ballroom, 4E - Colorado Convention Center
Y. Jane Tseng, Scott Wildman, Organizing
Y. Jane Tseng, Scott Wildman
Cosponsored by: CINF and MEDI, Presiding

1:30pm-2:00pm
COMP 360: Small molecule crystal structures in drug discovery and development

*Colin Groom, groom@ccdc.cam.ac.uk


Colin Groom2 , Suzanna Ward2 , Shyam Vyas1 , Ian Bruno2

2:00pm-2:30pm
COMP 361: QSAR modeling independent of input tautomers

*Robert Fraczkiewicz, robert@simulations-plus.com


Marvin Waldman1 , Robert Fraczkiewicz1 , Robert Clark1

2:30pm-3:00pm
COMP 362: General applicability of template CoMFA to prospective bioactivity prediction

*Richard Cramer, cramer@tripos.com


Richard Cramer1

3:00pm-3:30pm
COMP 363: Exploring conformational search protocols for ligand-based virtual screening and 3D QSAR modeling

*Woody Sherman, woody.sherman@schrodinger.com


Daniel Cappel1 , Steve Dixon1 , Woody Sherman1 , Jianxin Duan1
3:30pm-3:45pm Intermission

3:45pm-4:15pm
COMP 364: Experimentally derived interaction fields as a basis for ligand-based virtual screening

*Colin Groom, groom@ccdc.cam.ac.uk


Colin Groom1 , Jason Cole1 , Ilenia Giangreco1 , Oliver Korb1 , Scott Gothe2 , Ian Bruno1

4:15pm-4:45pm
COMP 365: Alignment of diverse ligands for a protein: a solved problem?

*Tim Cheeseright, tim@cresset-bmd.com


Tim Cheeseright1 , Paolo Tosco1 , Mark Mackey1

4:45pm-5:15pm
COMP 366: Exhaustive pairwise overlays: the gold standard for molecular alignment?

*Paul Hawkins, phawkins@eyesopen.com


Paul Hawkins1 , Robert Tolbert1