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The chemical space project.
Reymond JL. Reymond JL. Acc Chem Res. 2015 Mar 17;48(3):722-30. doi: 10.1021/ar500432k. Epub 2015 Feb 17. Acc Chem Res. 2015. PMID: 25687211 Free article.
One surprising lesson from using GDB for drug analog searches is the incredible depth of chemical space, that is, the fact that millions of very close analogs of any molecule can be readily identified by nearest-neighbor searches in the MQN-space of the vario …
One surprising lesson from using GDB for drug analog searches is the incredible depth of chemical space, that is, the fact tha …
Exploring Chemical Space with Machine Learning.
Arús-Pous J, Awale M, Probst D, Reymond JL. Arús-Pous J, et al. Among authors: reymond jl. Chimia (Aarau). 2019 Dec 18;73(12):1018-1023. doi: 10.2533/chimia.2019.1018. Chimia (Aarau). 2019. PMID: 31883554
Chemical space is a concept to organize molecular diversity by postulating that different molecules occupy different regions of a mathematical space where the position of each molecule is defined by its properties. Our aim is to develop methods to explicitly
Chemical space is a concept to organize molecular diversity by postulating that different molecules occupy different regions o
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints.
Awale M, Jin X, Reymond JL. Awale M, et al. Among authors: reymond jl. J Cheminform. 2015 Feb 10;7:3. doi: 10.1186/s13321-014-0051-5. eCollection 2015. J Cheminform. 2015. PMID: 25750664 Free PMC article.
RESULTS: Molecular fingerprints counting atom pairs at increasing through-space distance intervals were designed using either all atoms (16-bit 3DAPfp) or different atom categories (80-bit 3DXfp). ...Web-browsers for searching ZINC by 3DAPfp and 3DXfp similarity are access …
RESULTS: Molecular fingerprints counting atom pairs at increasing through-space distance intervals were designed using either all ato …
Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces.
Awale M, Reymond JL. Awale M, et al. Among authors: reymond jl. J Chem Inf Model. 2015 Aug 24;55(8):1509-16. doi: 10.1021/acs.jcim.5b00182. Epub 2015 Aug 5. J Chem Inf Model. 2015. PMID: 26207526
These maps visualize the relationships between the selected compounds and ChEMBL in six different high dimensional chemical spaces, namely MQN (42-D molecular quantum numbers), SMIfp (34-D SMILES fingerprint), APfp (20-D shape fingerprint), Xfp (55-D pharmacophore f …
These maps visualize the relationships between the selected compounds and ChEMBL in six different high dimensional chemical spaces