De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks

By Gisbert Schneider, Man-Ling Lee, M. Stahl, Petra Schneider. 2000

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Computer-based de novo design of drug-like molecules (2005, background): “Another scoring approach is the computation of molecular similarity between a known active compound and the candidate compound”
Automated design of ligands to polypharmacological profiles (2012, methodology): “Several de novo drug design methods have been proposed previously 16-21 .”
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery (2015, unknown): “(21, 22, 23, 24, 25, 26, 27, 28, 29, 30).”
Enabling future drug discovery by de novo design (2011, methodology): “Examples of programs us-ing the RECAP for mining and recombining molecular fragments to breed new drug-like compounds are TOPAS 53 and its direct successor FLUX.”
Artificial intelligence in drug discovery: recent advances and future perspectives (2021, methodology): “Since the late 1990s, hybrid approaches, such as TOPAS [121], DOGS [122], and DINGOS”
Designing antimicrobial peptides: form follows function (2011, methodology): “Forming chimaeras from two active compounds is a popular concept in computer assisted drug design, and is used by the software tools TOPAS 100 and BREED 101 .”
Combining docking and molecular dynamic simulations in drug design (2006, background): “20 The lack of success has led to a re-examination of the underlying principles.”