Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.

By Aaron Virshup, J. Contreras‐García, P. Wipf, Weitao Yang, David N. Beratan. 2013

270 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Spectroscopy

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

In Molecular Biology

In Spectroscopy

Citations in the corpus

Grammar Variational Autoencoder (2017, background): “ (Pyzer-Knapp et al., 2015; Gómez-Bombarelli et al., 2016a). These databases are too large to search via exhaustive enumeration, and require novel stochastic search algorithms tailored to the domain (Virshup et al., 2013; Rupakheti et al., 2015). Segler et al. (2017) ﬁt a recurrent neural network to”
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules (2016, neutral): “Fixed libraries are monolithic, costly to fully explore, and require hand-crafted rules to avoid impractical chemistries.”
Equivariant 3D-conditional diffusion model for molecular linker design (2022, unknown): “The space of pharmacologically relevant molecules is estimated to exceed 10 60 structures 1 , and searching in that space poses substantial challenges for drug design.”
Big Data Creates New Opportunities for Materials Research: A Review on Methods and Applications of Machine Learning for Materials Design (2019, unknown): “For example, the number of pharmacologically relevant molecules is estimated to be on the order of 10 60 [1].”
Chemical Space Mimicry for Drug Discovery (2017, methodology): “In particular, Vishrup and Rupakheti 1,2 described an iterative method to enumerate compounds over all of chemical space in a way that maximizes structural diversity and demonstrated the potential of this approach toward drug design applications.”
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery (2015, background): “Given the intrinsic impossibility of enumerating all the molecules in all but the smallest sections of molecular space, much effort is being put into methods to avoid explicit enumeration in high throughput screening, with approaches such as optimizing potentials to make a rugged region of chemical ”