E-LIB Suche - Ergebnisse für: Martinez-Rosell, Gerard

1

PlayMolecule CrypticScout: Predicting Protein Cryptic Sites..:

Martinez-Rosell, Gerard ; Lovera, Silvia ; Sands, Zara A..
Journal of Chemical Information and Modeling. 60 (2020) 4 - p. 2314-2324 , 2020

Link: https://doi.org/10.1021/..

2

SkeleDock: A Web Application for Scaffold Docking in PlayMo..:

Varela-Rial, Alejandro ; Majewski, Maciej ; Cuzzolin, Alberto..
Journal of Chemical Information and Modeling. 60 (2020) 6 - p. 2673-2677 , 2020

Link: https://doi.org/10.1021/..

3

DeltaDelta neural networks for lead optimization of small m..:

Jiménez-Luna, José ; Pérez-Benito, Laura ; Martínez-Rosell, Gerard...
Chemical Science. 10 (2019) 47 - p. 10911-10918 , 2019

Link: https://doi.org/10.1039/..

4

Molecular-Simulation-Driven Fragment Screening for the Disc..:

Martinez-Rosell, Gerard ; Harvey, Matt J. ; De Fabritiis, Gianni
Journal of Chemical Information and Modeling. 58 (2018) 3 - p. 683-691 , 2018

Link: https://doi.org/10.1021/..

5

PathwayMap: Molecular Pathway Association with Self-Normali..:

Jiménez, José ; Sabbadin, Davide ; Cuzzolin, Alberto...
Journal of Chemical Information and Modeling. 59 (2018) 3 - p. 1172-1181 , 2018

Link: https://doi.org/10.1021/..

6

KDEEP: Protein–Ligand Absolute Binding Affinity Prediction ..:

Jiménez, José ; Škalič, Miha ; Martínez-Rosell, Gerard.
Journal of Chemical Information and Modeling. 58 (2018) 2 - p. 287-296 , 2018

Link: https://doi.org/10.1021/..

7

Simulations meet machine learning in structural biology:

Pérez, Adrià ; Martínez-Rosell, Gerard ; De Fabritiis, Gianni
Current Opinion in Structural Biology. 49 (2018) - p. 139-144 , 2018

Link: https://doi.org/10.1016/..

8

Dynamic and Kinetic Elements of µ-Opioid Receptor Functiona..:

Kapoor, Abhijeet ; Martinez-Rosell, Gerard ; Provasi, Davide..
Scientific Reports. 7 (2017) 1 - p. , 2017

Link: https://doi.org/10.1038/..

9

High-Throughput Automated Preparation and Simulation of Mem..:

Doerr, Stefan ; Giorgino, Toni ; Martínez-Rosell, Gerard..
Journal of Chemical Theory and Computation. 13 (2017) 9 - p. 4003-4011 , 2017

Link: https://doi.org/10.1021/..

10

PlayMolecule ProteinPrepare: A Web Application for Protein ..:

Martínez-Rosell, Gerard ; Giorgino, Toni ; De Fabritiis, Gianni
Journal of Chemical Information and Modeling. 57 (2017) 7 - p. 1511-1516 , 2017

Link: https://doi.org/10.1021/..

11

SkeleDock: A Web Application for Scaffold Docking in PlayMo..:

Varela-Rial, Alejandro ; Majewski, Maciej ; Cuzzolin, Alberto..
http://arxiv.org/abs/2005.05606. , 2020

Link: http://arxiv.org/abs/200..

12

DeltaDelta neural networks for lead optimization of small m..:

Jiménez-Luna, José ; Pérez-Benito, Laura ; Martínez-Rosell, Gerard...
Ministerio de Economía y Competitividad BIO2014-53095-P. , 2019

Link: https://ddd.uab.cat/reco..

13

DeltaDelta neural networks for lead optimization of small m..:

Jiménez-Luna, José ; Pérez-Benito, Laura ; Martínez-Rosell, Gerard...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066671/. , 2019

Link: http://www.ncbi.nlm.nih...

14

Simulations meet Machine Learning in Structural Biology:

Pérez, Adrià ; Martínez-Rosell, Gerard ; De Fabritiis, Gianni
http://arxiv.org/abs/1810.09535. , 2018

Link: http://arxiv.org/abs/181..

15

Dynamic and Kinetic Elements of µ-Opioid Receptor Functiona..:

Kapoor, Abhijeet ; Martinez-Rosell, Gerard ; Provasi, Davide..
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5595830/. , 2017

Link: http://www.ncbi.nlm.nih...