Iñaki Morao: search on Z-Library

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1

Drug Discovery Applications for KNIME: An Open Source Data Mining Platform

P. Mazanetz, Michael, J. Marmon, Robert, B. T. Reisser, Catherine, Morao, Inaki

Journal:

Current Topics in Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 1.26 MB

english, 2012

2

Origins of the Loss of Concertedness in Pericyclic Reactions: Theoretical Prediction and Direct Observation of Stepwise Mechanisms in [3 + 2] Thermal Cycloadditions

Vivanco, Silvia, Lecea, Begoña, Arrieta, Ana, Prieto, Pilar, Morao, Iñaki, Linden, Anthony, Cossío, Fernando P.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 398 KB

english, 2000

3

Carbonyl-Ene Reactions Catalyzed by Bis(oxazoline) Copper (II) Complexes Proceed by a Facile Stepwise Mechanism: DFT and ONIOM (DFT:PM3) Studies

Morao, Iñaki, McNamara, Jonathan P., Hillier, Ian H.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 69 KB

english, 2003

4

Ab Initio Models for the Nitroaldol (Henry) Reaction

Prof. Begoña Lecea, Prof. Ana Arrieta, Iñaki Morao, Prof. Fernando P. Cossío

Journal:

Chemistry - A European Journal

Year:

1997

Language:

english

File:

PDF, 1.00 MB

english, 1997

5

Stereoselective conjugate addition of carbon nucleophiles to chiral (E)-nitroalkenes bearing a γ-stereocenter. Origins of the observed anti selectivity

Mirari Ayerbe, Iñaki Morao, Ana Arrieta, Anthony Linden, Fernando P. Cossio

Journal:

Tetrahedron Letters

Year:

1996

Language:

english

File:

PDF, 243 KB

english, 1996

6

Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (σp+)

Iñaki Morao, Ian H Hillier

Journal:

Tetrahedron Letters

Year:

2001

Language:

english

File:

PDF, 58 KB

english, 2001

7

Dendritic Catalysts for the Nitroaldol (Henry) Reaction

Iñaki Morao, Fernando P Cossío

Journal:

Tetrahedron Letters

Year:

1997

Language:

english

File:

PDF, 391 KB

english, 1997

8

What form of NG-hydroxy-L-arginine is the intermediate in the mechanism of NO synthase? QM and QM/MM calculations of substrate–active site interactions

Iñaki Morao, Zubeir Tai, Ian H. Hillier, Neil A. Burton

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 146 KB

english, 2003

9

A High-Throughput Methodology for Screening Solution-Based Chelating Agents for Efficient Palladium Removal

Erik Flahive, Brigitte Ewanicki, Shu Yu, Paul D. Higginson, Neal W. Sach, Iñaki Morao

Journal:

Molecular Informatics

Year:

2007

Language:

english

File:

PDF, 301 KB

english, 2007

10

ChemInform Abstract: Lead Diversification. Application to Existing Drug Molecules: Mifepristone 1 and Antalarmin 8.

M. Abid Masood, Elizabeth Farrant, Inaki Morao, Marc Bazin, Manuel Perez, Mark E. Bunnage, Sally-Ann Fancy, Torren Peakman

Journal:

Year:

2012

File:

PDF, 42 KB

2012

11

Lead diversification. Application to existing drug molecules: Mifepristone 1 and antalarmin 8

M. Abid Masood, Elizabeth Farrant, Inaki Morao, Marc Bazin, Manuel Perez, Mark E. Bunnage, Sally-Ann Fancy, Torren Peakman

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 421 KB

english, 2012

12

Pharmacophoric Fingerprint Method (TOPP) for 3D-QSAR Modeling: Application to CYP2D6 Metabolic Stability

Sciabola, Simone, Morao, Iñaki, de Groot, Marcel J.

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 186 KB

english, 2007

13

In-Plane Aromaticity in 1,3-Dipolar Cycloadditions. Solvent Effects, Selectivity, and Nucleus-Independent Chemical Shifts

Cossío, Fernando P., Morao, Iñaki, Jiao, Haijun, Schleyer, Paul von Ragué

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 168 KB

english, 1999

14

Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

Palmer, David S., Llinàs, Antonio, Morao, Iñaki, Day, Graeme M., Goodman, Jonathan M., Glen, Robert C., Mitchell, John B. O.

Journal:

Molecular Pharmaceutics

Year:

2008

Language:

english

File:

PDF, 289 KB

english, 2008

15

In-Plane Aromaticity in 1,3-Dipolar Cycloadditions

Morao, Iñaki, Lecea, Begoña, Cossío, Fernando P.

Journal:

Journal of Organic Chemistry

Year:

1997

Language:

english

File:

PDF, 172 KB

english, 1997

16

A Simple Ring Current Model for Describing In-Plane Aromaticity in Pericyclic Reactions

Morao, Iñaki, Cossío, Fernando P.

Journal:

Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 129 KB

english, 1999

17

Structural and Solvent Effects on the Mechanism of the Thermal Decarboxylation of 2-Oxetanones. A Limiting Case between Concerted and Stepwise Pathways in Pericyclic Reactions

Morao, Iñaki, Lecea, Begoña, Arrieta, Ana, Cossío, Fernando P.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 380 KB

english, 1997

18

Accuracy vs Time Dilemma on the Prediction of NMR Chemical Shifts: A Case Study (Chloropyrimidines)

Pérez, Manuel, Peakman, Torren M., Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J., Morao, Iñaki

Journal:

Journal of Organic Chemistry

Year:

2006

Language:

english

File:

PDF, 198 KB

english, 2006

19

Do Nitrogen-Containing Oxocarbons Exist? Predictions of Their Stability and Aromaticity

Morao, Iñaki, Vincent, Mark A., Hillier, Ian H.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 73 KB

english, 2001

20

Quantitative Evaluation of the Catalytic Activity of Dendrimers with Only One Active Center at the Core: Application to the Nitroaldol (Henry) Reaction

Zubia, Aizpea, Cossío, Fernando P., Morao, Iñaki, Rieumont, Marina, Lopez, Xabier

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 445 KB

english, 2004

21

Theoretical Prediction of the Enantiomeric Excess in Asymmetric Catalysis. An Alignment-Independent Molecular Interaction Field Based Approach

Sciabola, Simone, Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J., Morao, Iñaki

Journal:

Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 137 KB

english, 2005

22

Synthetic Studies on a Nonsteroidal Progesterone Metabolite: Regioselective N-Alkylation of an Activated Pyrazole

Bradley, Paul, de Koning, Pieter, Gibson, Karl, Lecouturier, Yann, MacKenny, Malcolm, Morao, Inaki, Poinsard, Cedric, Underwood, Toby

Journal:

Year:

2010

Language:

english

File:

PDF, 165 KB

english, 2010

23

Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5-HT 2C over 5-HT 2B

Heifetz, Alexander, Storer, R. Ian, McMurray, Gordon, James, Tim, Morao, Inaki, Aldeghi, Matteo, Bodkin, Mike J., Biggin, Philip C.

Journal:

ACS Chemical Biology

Year:

2016

Language:

english

File:

PDF, 3.38 MB

english, 2016

24

Guiding lead optimization with GPCR structure modeling and molecular dynamics

Heifetz, Alexander, James, Tim, Morao, Inaki, Bodkin, Michael J, Biggin, Philip C.

Journal:

Current Opinion in Pharmacology

Year:

2016

Language:

english

File:

PDF, 1.38 MB

english, 2016

25

The Discovery of a Potent, Selective and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain

Skerratt, Sarah Elizabeth, Andrews, Mark D., Bagal, Sharan K, Bilsland, James, Brown, David, Bungay, Peter J., Cole, Susan, Gibson, Karl R, Jones, Russell, Morao, Inaki, Nedderman, Angus, Omoto, Kiyoy

Journal:

Journal of Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 1.54 MB

english, 2016

26

Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method

Morao, Inaki, Fedorov, Dmitri G., Robinson, Roger, Southey, Michelle, Townsend-Nicholson, Andrea, Bodkin, Mike J., Heifetz, Alexander

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 462 KB

english, 2017

27

Computational prediction of GPCR oligomerization

Townsend-Nicholson, Andrea, Altwaijry, Nojood, Potterton, Andrew, Morao, Inaki, Heifetz, Alexander

Journal:

Current Opinion in Structural Biology

Year:

2019

Language:

english

File:

PDF, 1.27 MB

english, 2019

28

Characterising Inter-helical Interactions of G Protein-Coupled Receptors with the Fragment Molecular Orbital Method

Heifetz, Alexander, Morao, Inaki, Babu, M. Madan, James, Tim, Southey, Michelle WY, Fedorov, Dmitri G., Aldeghi, Matteo, Bodkin, Michael J., Townsend-Nicholson, Andrea

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 10.18 MB

2020

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