(Q45940902)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20354892%20AND%20SRC:MED&resulttype=core&format=json

29 January 2020

title

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution (English)

1 reference

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29 January 2020

3

1 reference

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29 January 2020

author name string

Jeremy R Greenwood

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20354892%20AND%20SRC:MED&resulttype=core&format=json

29 January 2020

David Calkins

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20354892%20AND%20SRC:MED&resulttype=core&format=json

29 January 2020

John C Shelley

series ordinal

4

1 reference

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29 January 2020

publication date

31 March 2010

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20354892%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

29 January 2020

published in

1 reference

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29 January 2020

volume

24

1 reference

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29 January 2020

issue

6-7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20354892%20AND%20SRC:MED&resulttype=core&format=json

29 January 2020

page(s)

591-604

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20354892%20AND%20SRC:MED&resulttype=core&format=json

https://scigraph.springernature.com/pub.10.1007/s10822-010-9349-1

29 January 2020

exact match

0 references

cites work

Carbonic anhydrase inhibitors. Comparison of chlorthalidone and indapamide X-ray crystal structures in adducts with isozyme II: when three water molecules and the keto-enol tautomerism make the difference

1 reference

12 December 2020

Comparison of nine programs predicting pK(a) values of pharmaceutical substances

1 reference

12 December 2020

MM-GB/SA rescoring of docking poses in structure-based lead optimization.

1 reference

12 December 2020

Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules

1 reference

12 December 2020

From virtuality to reality - Virtual screening in lead discovery and lead optimization: a medicinal chemistry perspective

1 reference

12 December 2020

Structure-based design and protein X-ray analysis of a protein kinase inhibitor

1 reference

12 December 2020

Quantum mechanical energy-based screening of combinatorially generated library of tautomers. TauTGen: a tautomer generator program.

1 reference

12 December 2020

Tautomer enumeration and stability prediction for virtual screening on large chemical databases

1 reference

12 December 2020

The effect of ligand-based tautomer and protomer prediction on structure-based virtual screening

1 reference

12 December 2020

Targeting cancer with small molecule kinase inhibitors

1 reference

12 December 2020

Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: complete basis set calculations at the MP2 and CCSD(T) levels.

1 reference

12 December 2020

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

1 reference

12 December 2020

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

1 reference

12 December 2020

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

1 reference

12 December 2020

The 1.8-A crystal structure of a matrix metalloproteinase 8-barbiturate inhibitor complex reveals a previously unobserved mechanism for collagenase substrate recognition

1 reference

12 December 2020

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

1 reference

12 December 2020

An NMR and ab initio quantum chemical study of acid-base equilibria for conformationally constrained acidic alpha-amino acids in aqueous solution.

1 reference

12 December 2020

Tautomerism in computer-aided drug design

1 reference

12 December 2020

The impact of tautomer forms on pharmacophore-based virtual screening.

1 reference

12 December 2020

Protocol for MM/PBSA molecular dynamics simulations of proteins

1 reference

12 December 2020

Let's not forget tautomers

1 reference

12 December 2020

Structure-based identification of a ricin inhibitor

1 reference

12 December 2020

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives.

1 reference

12 December 2020

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

1 reference

12 December 2020

Drug metabolizing enzyme induction by benzoquinolines, acridine, and quinacrine; tricyclic aromatic molecules containing a single heterocyclic nitrogen

1 reference

12 December 2020

10.1007/S10822-010-9349-1

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20354892%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/GreenwoodCSS10

29 January 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference