2013
DOI: 10.1007/s10822-013-9672-4
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Estimation of the size of drug-like chemical space based on GDB-17 data

Abstract: The goal of this paper is to estimate the number of realistic drug-like molecules which could ever be synthesized. Unlike previous studies based on exhaustive enumeration of molecular graphs or on combinatorial enumeration preselected fragments, we used results of constrained graphs enumeration by Reymond to establish a correlation between the number of generated structures (M) and the number of heavy atoms (N): logM = 0.584 × N × logN + 0.356. The number of atoms limiting drug-like chemical space of molecules… Show more

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Cited by 494 publications
(379 citation statements)
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“…The most important advantage of placing feasibility above completeness is that it guarantees a smooth transition from the virtual to the real world by minimizing the cost and uncertainty associated with chemical synthesis. Truly De Novo methods do not rely on predefined chemical collections and may offer more extensive sampling, but they will struggle Values were calculated from the relationship described by Polishchuk et al [25]. The green-shaded area indicates library sizes that can be handled by current virtual screening tools (Full color available online).…”
Section: Expert Opinionmentioning
confidence: 99%
“…The most important advantage of placing feasibility above completeness is that it guarantees a smooth transition from the virtual to the real world by minimizing the cost and uncertainty associated with chemical synthesis. Truly De Novo methods do not rely on predefined chemical collections and may offer more extensive sampling, but they will struggle Values were calculated from the relationship described by Polishchuk et al [25]. The green-shaded area indicates library sizes that can be handled by current virtual screening tools (Full color available online).…”
Section: Expert Opinionmentioning
confidence: 99%
“…These programs start with a rigid protein structure and dock ligands into their target region through energy minimization following steepest decent and molecular dynamics calculations. Programs such as Autodock 4 [5] can approach experimental accuracy, but are too computationally intensive for high throughput applications; consider the vast chemical space occupied by drug-like molecules (estimated at 10 33 unique molecules [6]). Docking programs are now available that take advantage of multicore processors and are able to produce the correct conformation of ligands.…”
Section: Introductionmentioning
confidence: 99%
“…Since the chemical space size is estimated at from 10 20 to 10 60 , [11][12][13] there is only a finite set of coordinates which actually correspond to chemical structures. In order to take chemical structure existence into account, the group of Faulon proposed a methodology for inverse QSPR/QSAR analysis with their novel atom-centered type descriptor: Signature.…”
Section: Introductionmentioning
confidence: 99%