The computer program LUDI: A new method for the de novo design of enzyme inhibitors

By Hans-Joachim Böhm. 1992

Subfields: Computational Chemistry & Drug Discovery

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In Computational Chemistry & Drug Discovery

1. Shengyou Huang
2. Xiaoqin Zou
3. Gerhard Klebe
4. Peng Sang
5. Xing Du
6. Jing Liang
7. Yi Li
8. Xing-lai Ji

Citations in the corpus

• A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets (2015, background): “The focus is placed on receptor hydrogen bonding ability with the probes; the latter are then replaced with fragments that can be joined to form novel inhibitors (25).”
• Molecular de-novo design through deep reinforcement learning (2017, methodology): “Early de novo design algorithms [1] used structure based approaches to grow ligands to sterically and electronically fit the binding pocket of the target of interest [2, 3].”
• Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go (2008, unknown): “…cover low-throughput approaches including molecular dynamics simulation-based approaches (Aqvist et al ., 1994; Jones-Hertzog and Jorgensen, 1997; Gervasio et al ., 2005) and de novo design programmes such as LEGEND (Nishibata and Itai, 1993), DREAM þ þ (Makino et al ., 1999) and LUDI (Bohm, 1992).”
• Multi-objective de novo drug design with conditional graph generative model (2018, methodology): “Early works have developed various algorithms to produce new molecular structures, such as atom based elongation or fragment based combination [3, 4].”
• Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods (2016, methodology): “, DOCK [156] uses of this approach), or using the fragmentation-based method in which the multiple rigid fragments located in the binding cavity are rotated and linked [167] (e.”
• Equivariant 3D-conditional diffusion model for molecular linker design (2022, unknown): “For all three sets we experiment with different modalities of our method: with predefined or sampled linker size and with known or unknown anchor points.”