Add to ORKGThe 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 which follow Lipinsky's rules (N = 36) has been obtained from the analysis of the PubChem database. This results in M ≈ 1033 which is in between the numbers estimated by Ertl (1023) and by Bohacek (1060). © 2013 Springer Science+Busin...
Drug discovery is in constant need of new molecules to develop drugs addressing unmet medical needs....
In this work, marketed drug compounds (or known drug space) were used as a metric to test the princi...
The 4.5 million organic molecules with up to 20 non-hydrogen atoms in PubChem were analyzed using th...
The goal of this paper is to estimate the number of realistic drug-like molecules which could ever b...
Drug, molecules consist of a few tens of atoms connected by covalent bonds. Haw many such molecules ...
One of the most important chemical issues in drug discovery is innovation, in particular at the leve...
The chemical space is the ensemble of all possible molecules, which is believed to contain at least ...
The generated database GDB17 enumerates 166.4 billion possible molecules up to 17 atoms of C, N, O, ...
The chemical universe database GDB-17 contains 166.4 billion molecules of up to 17 atoms of C, N, O,...
© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim This is, to our knowledge, the most comprehensiv...
In the search for new marketable drugs, new ideas are required constantly. Particularly with regard ...
Organic small molecules are of particular interest for medicinal chemistry since they comprise many ...
Over the past decade one can observe a scientific revolution taking place resulting in an explosion ...
The ability to efficiently synthesize desired compounds can be a limiting factor for chemical space ...
All molecules of up to 11 atoms of C, N, O, and F possible under consideration of simple valency, ch...
Drug discovery is in constant need of new molecules to develop drugs addressing unmet medical needs....
In this work, marketed drug compounds (or known drug space) were used as a metric to test the princi...
The 4.5 million organic molecules with up to 20 non-hydrogen atoms in PubChem were analyzed using th...
The goal of this paper is to estimate the number of realistic drug-like molecules which could ever b...
Drug, molecules consist of a few tens of atoms connected by covalent bonds. Haw many such molecules ...
One of the most important chemical issues in drug discovery is innovation, in particular at the leve...
The chemical space is the ensemble of all possible molecules, which is believed to contain at least ...
The generated database GDB17 enumerates 166.4 billion possible molecules up to 17 atoms of C, N, O, ...
The chemical universe database GDB-17 contains 166.4 billion molecules of up to 17 atoms of C, N, O,...
© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim This is, to our knowledge, the most comprehensiv...
In the search for new marketable drugs, new ideas are required constantly. Particularly with regard ...
Organic small molecules are of particular interest for medicinal chemistry since they comprise many ...
Over the past decade one can observe a scientific revolution taking place resulting in an explosion ...
The ability to efficiently synthesize desired compounds can be a limiting factor for chemical space ...
All molecules of up to 11 atoms of C, N, O, and F possible under consideration of simple valency, ch...
Drug discovery is in constant need of new molecules to develop drugs addressing unmet medical needs....
In this work, marketed drug compounds (or known drug space) were used as a metric to test the princi...
The 4.5 million organic molecules with up to 20 non-hydrogen atoms in PubChem were analyzed using th...