De novo drug design.

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A Structure-Based Drug Discovery Paradigm (2019, background): “The gist of this approach is to develop chemical structures of the small molecules that bind to the target binding cavity with good affinity [39].”
Machine Learning in Drug Discovery: A Review (2021, methodology): “De novo Drug Architecture progressed unique chemical structures by adjusting or balancing the target interest (Hartenfeller and Schneider 2010).”
Potential of quantum computing for drug discovery (2018, methodology): “An alternative approach to vHTS for hit search is de novo design of ligands [61, 62].”
Enabling future drug discovery by de novo design (2011, methodology): “109 Many stochastic optimization algorithms employ heuristics, i.e., they cannot guarantee to ﬁnd the SCHEME 1 | The software DOGS 80 generates new compounds in a reaction-driven, fragment-based fashion so that the designs mimic a given reference compound (Raloxifene, a modulator of the human…”