Literature DB >> 22622621

SAMPL3: blinded prediction of host-guest binding affinities, hydration free energies, and trypsin inhibitors.

A Geoffrey Skillman.   

Abstract

Mesh：

Substances：

Year:  2012        PMID： 22622621     DOI： 10.1007/s10822-012-9580-z

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


× No keyword cloud information.
  9 in total

1.  Multipole electrostatics in hydration free energy calculations.

Authors:  Yue Shi; Chuanjie Wu; Jay W Ponder; Pengyu Ren
Journal:  J Comput Chem       Date:  2010-10-05       Impact factor: 3.376

2.  The SAMPL3 blind prediction challenge: transfer energy overview.

Authors:  Matthew T Geballe; J Peter Guthrie
Journal:  J Comput Aided Mol Des       Date:  2012-04-03       Impact factor: 3.686

Review 3.  The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins.

Authors:  Jens E Nielsen; M R Gunner; Bertrand E García-Moreno
Journal:  Proteins       Date:  2011-10-15

4.  Seventh Meeting on the Critical Assessment of Techniques for Protein Structure Prediction.

Authors:  Tina L Trapane; Eaton E Lattman
Journal:  Proteins       Date:  2007

5.  Predicting small-molecule solvation free energies: an informal blind test for computational chemistry.

Authors:  Anthony Nicholls; David L Mobley; J Peter Guthrie; John D Chodera; Christopher I Bayly; Matthew D Cooper; Vijay S Pande
Journal:  J Med Chem       Date:  2008-01-24       Impact factor: 7.446

6.  Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.

Authors:  Hari S Muddana; C Daniel Varnado; Christopher W Bielawski; Adam R Urbach; Lyle Isaacs; Matthew T Geballe; Michael K Gilson
Journal:  J Comput Aided Mol Des       Date:  2012-02-25       Impact factor: 3.686

7.  Selective publication of antidepressant trials and its influence on apparent efficacy.

Authors:  Erick H Turner; Annette M Matthews; Eftihia Linardatos; Robert A Tell; Robert Rosenthal
Journal:  N Engl J Med       Date:  2008-01-17       Impact factor: 91.245

8.  Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

Authors:  David A Bardwell; Claire S Adjiman; Yelena A Arnautova; Ekaterina Bartashevich; Stephan X M Boerrigter; Doris E Braun; Aurora J Cruz-Cabeza; Graeme M Day; Raffaele G Della Valle; Gautam R Desiraju; Bouke P van Eijck; Julio C Facelli; Marta B Ferraro; Damian Grillo; Matthew Habgood; Detlef W M Hofmann; Fridolin Hofmann; K V Jovan Jose; Panagiotis G Karamertzanis; Andrei V Kazantsev; John Kendrick; Liudmila N Kuleshova; Frank J J Leusen; Andrey V Maleev; Alston J Misquitta; Sharmarke Mohamed; Richard J Needs; Marcus A Neumann; Denis Nikylov; Anita M Orendt; Rumpa Pal; Constantinos C Pantelides; Chris J Pickard; Louise S Price; Sarah L Price; Harold A Scheraga; Jacco van de Streek; Tejender S Thakur; Siddharth Tiwari; Elisabetta Venuti; Ilia K Zhitkov
Journal:  Acta Crystallogr B       Date:  2011-11-17

9.  The DINGO dataset: a comprehensive set of data for the SAMPL challenge.

Authors:  Janet Newman; Olan Dolezal; Vincent Fazio; Tom Caradoc-Davies; Thomas S Peat
Journal:  J Comput Aided Mol Des       Date:  2011-12-21       Impact factor: 3.686
  9 in total
  30 in total

1.  Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.

Authors:  Emiliano Brini; S Shanaka Paranahewage; Christopher J Fennell; Ken A Dill
Journal:  J Comput Aided Mol Des       Date:  2016-09-08       Impact factor: 3.686

2.  pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

Authors:  Mehtap Işık; Dorothy Levorse; Ariën S Rustenburg; Ikenna E Ndukwe; Heather Wang; Xiao Wang; Mikhail Reibarkh; Gary E Martin; Alexey A Makarov; David L Mobley; Timothy Rhodes; John D Chodera
Journal:  J Comput Aided Mol Des       Date:  2018-11-07       Impact factor: 3.686

3.  Exploring pH Dependent Host/Guest Binding Affinities.

Authors:  Thomas J Paul; Jonah Z Vilseck; Ryan L Hayes; Charles L Brooks
Journal:  J Phys Chem B       Date:  2020-07-22       Impact factor: 2.991

4.  Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.

Authors:  Mehtap Işık; Dorothy Levorse; David L Mobley; Timothy Rhodes; John D Chodera
Journal:  J Comput Aided Mol Des       Date:  2019-12-19       Impact factor: 3.686

5.  Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

Authors:  Benjamin A Ellingson; Matthew T Geballe; Stanislaw Wlodek; Christopher I Bayly; A Geoffrey Skillman; Anthony Nicholls
Journal:  J Comput Aided Mol Des       Date:  2014-03-16       Impact factor: 3.686

6.  Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset.

Authors:  Claire Colas; Bogdan I Iorga
Journal:  J Comput Aided Mol Des       Date:  2014-01-24       Impact factor: 3.686

7.  Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge.

Authors:  Libo Li; Ken A Dill; Christopher J Fennell
Journal:  J Comput Aided Mol Des       Date:  2014-01-29       Impact factor: 3.686

8.  Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4.

Authors:  Arnout R D Voet; Ashutosh Kumar; Francois Berenger; Kam Y J Zhang
Journal:  J Comput Aided Mol Des       Date:  2014-01-21       Impact factor: 3.686

9.  Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.

Authors:  Lauren Wickstrom; Peng He; Emilio Gallicchio; Ronald M Levy
Journal:  J Chem Theory Comput       Date:  2013-07-09       Impact factor: 6.006

10.  Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.

Authors:  Gerhard König; Ye Mei; Frank C Pickard; Andrew C Simmonett; Benjamin T Miller; John M Herbert; H Lee Woodcock; Bernard R Brooks; Yihan Shao
Journal:  J Chem Theory Comput       Date:  2015-12-11       Impact factor: 6.006
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.