Artificial neural networks for computer-based molecular design.

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Local Protein Structures (2007, background): “35 define them such as k-means [286], empirical function, Kohonen Maps [287, 288], artificial neural network [289] or Hidden Markov Model [290].”
Molecular biomimetics: nanotechnology through biology (2003, methodology): “Inorganic-binding peptides may be designed using a theoretical molecular approach similar to that used for pharmaceutical drug”
Rethinking drug design in the artificial intelligence era (2019, background): “Similar arguments and efforts were made in molecular design in the 1990s 7,113–115 and have recently been rediscovered in the context of deep learning 116,117 .”
Design of a genome-wide siRNA library using an artificial neural network (2005, background): “Artificial neural networks (ANNs), often referred to as 'black boxes' because the parameters that they derive to approximate patterns cannot be easily analyze”
Designing antimicrobial peptides: form follows function (2011, methodology): “…and visualization of the structure–activity landscape, each nonapeptide was represented by 9 × 19 properties (principal component scores computed from a set of 434 physicochemical amino-acid properties) 123,198 and projected to two new coordinates using stochastic proximity embedding 199 .”