Supramolecular catalysis. Part 2: artificial enzyme mimics
… Proposed transition state for the reaction between acetone and p-nitrobenzaldehyde showing
a hydrogen bond between the cyclohexylammonium and the bound p-nitrobenzaldehyde. (…
a hydrogen bond between the cyclohexylammonium and the bound p-nitrobenzaldehyde. (…
Supramolecular catalysis. Part 1: non-covalent interactions as a tool for building and modifying homogeneous catalysts
Supramolecular catalysis is a rapidly expanding discipline which has benefited from the
development of both homogeneous catalysis and supramolecular chemistry. The properties of …
development of both homogeneous catalysis and supramolecular chemistry. The properties of …
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
…, FD Roessler, PJ Ballester - Wiley Interdisciplinary …, 2015 - Wiley Online Library
… On a posterior study, Ballester60 introduced SVR-Score which trained using the same data,
features, and protocol as RF-Score.18 On the other hand, Li et al.61 also used SVR as the …
features, and protocol as RF-Score.18 On the other hand, Li et al.61 also used SVR as the …
Anion-pi Interactions: do they exist?
[eng] Hovering above the π‐electron cloud, an anion positioned over hexafluorobenzene
along the C6 axis as shown here interacts with the permanent quadrupole of the arene. …
along the C6 axis as shown here interacts with the permanent quadrupole of the arene. …
[HTML][HTML] Molecfit: A general tool for telluric absorption correction-I. Method and application to ESO instruments
…, AM Jones, A Gallenne, J Vinther, P Ballester… - Astronomy & …, 2015 - aanda.org
Context. The interaction of the light from astronomical objects with the constituents of the
Earth’s atmosphere leads to the formation of telluric absorption lines in ground-based collected …
Earth’s atmosphere leads to the formation of telluric absorption lines in ground-based collected …
A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking
PJ Ballester, JBO Mitchell - Bioinformatics, 2010 - academic.oup.com
… where I p OOB comprises the indices of those complexes that were not used for training the
p-th regression tree and |I p OOB | is the cardinal of such set. Possible m try values cover all …
p-th regression tree and |I p OOB | is the cardinal of such set. Possible m try values cover all …
[HTML][HTML] Automated data reduction workflows for astronomy-The ESO Reflex environment
…, M Romaniello, DM Bramich, P Ballester… - Astronomy & …, 2013 - aanda.org
Context. Data from complex modern astronomical instruments often consist of a large number
of different science and calibration files, and their reduction requires a variety of software …
of different science and calibration files, and their reduction requires a variety of software …
[HTML][HTML] Machine learning prediction of cancer cell sensitivity to drugs based on genomic and chemical properties
Predicting the response of a specific cancer to a therapy is a major goal in modern oncology
that should ultimately lead to a personalised treatment. High-throughput screenings of …
that should ultimately lead to a personalised treatment. High-throughput screenings of …
Self-replicating system
T Tjivikua, P Ballester, J Rebek Jr - Journal of the American …, 1990 - ACS Publications
… logical concentration of P-enolpyruvate in whole rat kidney, as in other mammalian tissues,
is approximately 5 X 10~5 M.11 2Thus, the physiological concentration of P-enolpyruvate is …
is approximately 5 X 10~5 M.11 2Thus, the physiological concentration of P-enolpyruvate is …
CRIRES: a high-resolution infrared spectrograph for ESO's VLT
HU Kaeufl, P Ballester, P Biereichel, B Delabre… - Proceedings of …, 2004 - Springer
CRIRES, a pre-dispersed CRyogenic Infrared Echelle Spectrograph, provides a resolving
power λ/∆ λ≈ 10 5 (or∆ v≈ 1. 5km s per pixel) between 1000 and 5000 nm at the 8m ESO VLT…
power λ/∆ λ≈ 10 5 (or∆ v≈ 1. 5km s per pixel) between 1000 and 5000 nm at the 8m ESO VLT…