Six different types of molecular fingerprints were evaluated in this work: extended connectivity fingerprint (ECFP) (ECFP4 and ECFP6), Molecular ACCess System (MACCS) keys, atom pair fingerprints (AtomPair), RDKit fingerprints (RDKitFP) and RDKit layered fingerprints (LayeredFP). ECFP finger...
Moreover, molecules can also be represented by 2D fingerprints, including (1) structural keys, such as Molecular ACCess System (MACCS) keys, and (2) path-based or circular fingerprints28. The circular fingerprints can take the form of either bit vectors, which are binary vectors with each ...
Structural similarity networks were built using the molecules present in the “NIH Natural Products Library Round 1” LC-MS dataset and edges were created using Morgan’s, Molecular ACCess System (MACCS) or atom-pair fingerprinting with either Sørensen–Dice coefficient or Tanimoto coefficient at ...
The most representative dictionary-based structural fingerprints are PubChem (PC) [36], Molecular ACCess System (MACCS) [37], Mini FingerPrint (MFP) [38], Barnard Chemistry Information (BCI) fingerprints [39], and SMIles FingerPrint (SMIFP) [40]. All the other types of fingerprints ...
MACCS KeysThe first set of keys is referred to as MACCS (Molecular ACCess System) keys or MDL keyset [62,63] and is frequently used for similarity searching. In MACCS keys, each bit indicates the presence or absence of a particular structural fragment. Many variants of the MACCS keys ex...
MACCS KeysThe first set of keys is referred to as MACCS (Molecular ACCess System) keys or MDL keyset [62,63] and is frequently used for similarity searching. In MACCS keys, each bit indicates the presence or absence of a particular structural fragment. Many variants of the MACCS keys ex...
MACCS: Molecular ACCess system NER: Non-error rate QSAR: Quantitative structure–activity relationship SMARTS: SMILES arbitrary target specification SMILES: Simplified molecular-input line-entry system References Download references Acknowledgments We acknowledge financial support from the EU FP-7 Environmental...
Users can access this platform via almost all the operation system types (Microsoft windows, Linux, Mac OS, Android) and client types (PC clients, mobile clients); The calculating results and input/output files from ChemDes can be directly used in other calculations or studies. Of course, ...
Full text access Editorial Board Article 139939 View PDF Articles select article Extraction of micro fibrous cellulose from coconut husk by using chlorine free process: Potential utilization application as a filter aid Research articleAbstract only Extraction of micro fibrous cellulose from coconut husk by...
(1) the content of molecular visual representation is upgraded from 2D pixel information to 3D pixel information; (2) molecular pre-training is upgraded from image-based learning to video-based learning; (3) the fingerprint information included is upgraded from the previous 1 fingerprint (MACCS ...