Gilson, Michael K.

Broadening the horizon – level 2.5 of the HUPO-PSI format for molecular interactions

Kerrien, S., Orchard, S., Montecchi-Palazzi, L., Aranda, B., Quinn, A. F., Vinod, N., Bader, G. D., Xenarios, I., Wojcik, J., Sherman, D., et al. (2007) · BMC Biology

Bioinformatics and Genomic NetworksAdvanced Proteomics Techniques and Applications

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D3R grand challenge 2015: evaluation of protein-ligand pose and affinity predictions.

Gathiaka, S., Liu, S., Chiu, M., Yang, H., Stuckey, J. A., Kang, Y. N., Delproposto, J., Kubish, G., Dunbar, J. B., Carlson, H. A., et al. (2016) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsProtein Structure and Dynamics

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D3R grand challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies.

Gaieb, Z., Liu, S., Gathiaka, S., Chiu, M., Yang, H., Shao, C., Feher, V. A., Walters, W. P., Kuhn, B., Rudolph, M. G., et al. (2018) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsProtein Structure and Dynamics

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CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Ackloo, S., Al-awar, R., Amaro, R. E., Arrowsmith, C. H., Azevedo, H., Batey, R. A., Bengio, Y., Betz, U. A. K., Bologa, C. G., Chodera, J. D., et al. (2022) · Nature Reviews Chemistry

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

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Protein-ligand binding enthalpies from near-millisecond simulations: Analysis of a preorganization paradox

Li, A., & Gilson, M. K. (2018) · The Journal of Chemical Physics

thermodynamics and calorimetric analysesProtein Structure and Dynamics

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