Cornell, Wendy

Deep generative molecular design reshapes drug discovery

Zeng, X., Wang, F., Luo, Y., Kang, S.-G., Tang, J., Lightstone, F. C., Fang, E. F., Cornell, W., Nussinov, R., & Cheng, F. (2022) · Cell Reports Medicine

Computational Drug Discovery MethodsMachine Learning in Materials Science

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The development/application of a ‘minimalist’ organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data

Kollman, P., Dixon, R., Cornell, W., Fox, T., Chipot, C., & Pohorille, A. (1997) · Computer Simulation of Biomolecular Systems

Protein Structure and DynamicsAdvanced Physical and Chemical Molecular Interactions

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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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