Designing the molecular future |
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Authors: | Gisbert Schneider |
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Institution: | (1) Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Wolfgang-Pauli-Str. 10, 8093 Zurich, Switzerland |
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Abstract: | Approximately 25 years ago the first computer applications were conceived for the purpose of automated ‘de novo’ drug design,
prominent pioneering tools being ALADDIN, CAVEAT, GENOA, and DYLOMMS. Many of these early concepts were enabled by innovative
techniques for ligand-receptor interaction modeling like GRID, MCSS, DOCK, and CoMFA, which still provide the theoretical
framework for several more recently developed molecular design algorithms. After a first wave of software tools and groundbreaking
applications in the 1990s—expressly GROW, GrowMol, LEGEND, and LUDI representing some of the key players—we are currently
witnessing a renewed strong interest in this field. Innovative ideas for both receptor and ligand-based drug design have recently
been published. We here provide a personal perspective on the evolution of de novo design, highlighting some of the historic
achievements as well as possible future developments of this exciting field of research, which combines multiple scientific
disciplines and is, like few other areas in chemistry, subject to continuous enthusiastic discussion and compassionate dispute. |
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