Integration of virtual and high-throughput screening

By Jürgen Bajorath. 2002

837 citations recorded by the source corpus.

Subfields: Biophysics, Computational Theory and Mathematics, Molecular Biology

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Citations in the corpus

Interpreting linear support vector machine models with heat map molecule coloring (2011, methodology): “The data of these HTS are a valuable, but challenging resource for machine learning algorithms to infer predictive structure-activity relationship models for virtual screening [1].”
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling (2007, background): “…the pharmaceutical industry has learnt to accept that virtual screening methods can indeed be an efficient complement to HTS (Stahura and Bajorath, 2004) to the point that they have undoubtedly become an integral part of today’s lead generation process (Bajorath, 2002; Bleicher et al ., 2003).”
Frequent substructure-based approaches for classifying chemical compounds (2003, background): “properties, and geometric descriptors tend to outperform their topological counterparts [7], [12], [75].”
PubChem3D: Biologically relevant 3-D similarity (2011, background): “Background Recent advances in combinatorial chemistry [1-6] and high-throughput screening technology [7-17] have made the synthesis and screening of diverse chemical compounds easier, helping to create a demand in the biomedical research community for archives of publicly available screening data.”
DeepSynergy: predicting anti-cancer drug synergy with Deep Learning (2017, background): “A large number of measurements can be produced in reasonable time at low costs (Bajorath, 2002; Bleicher et al. , 2003; White, 2000).”
Gelatinase-mediated migration and invasion of cancer cells. (2005, background): “However, more and more structural information of the proteins is becoming available and the availability of compound libraries increases together with the development of improved screening methodologies, including the in silico screenings (Bajorath, 2002; Engels and Venkatarangan, 2001).”
Role of computer-aided drug design in modern drug discovery (2015, background): “Thus, in order to quickly assess the drug-likeness of a lead compound prior to extensive experimental testing, virtual screening can be employed to ﬁlter hits and eliminate compounds with undesirable qualities (Bajorath 2002).”