Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
about
InChI, the IUPAC International Chemical IdentifierConsistency of systematic chemical identifiers within and between small-molecule databasesMany InChIs and quite some featQSAR DataBank - an approach for the digital organization and archiving of QSAR model informationUniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike moleculesUnique identifiers for small molecules enable rigorous labeling of their atoms.Predicting retention time in hydrophilic interaction liquid chromatography mass spectrometry and its use for peak annotation in metabolomicsCharacterisation of data resources for in silico modelling: benchmark datasets for ADME properties.In silico methods for drug repurposing and pharmacologyCan human experts predict solubility better than computers?Ensemble docking to difficult targets in early-stage drug discovery: Methodology and application to fibroblast growth factor 23.A computationally identified compound antagonizes excess FGF-23 signaling in renal tubules and a mouse model of hypophosphatemia.PubChem chemical structure standardizationOnline Databases and Web Servers for Drug Metabolism ResearchDeep reinforcement learning for de novo drug design
P2860
Q21146620-6FC62045-3477-40F0-BB80-5AA1A4BE1CFFQ27499214-1D92F294-F6FC-4DA8-8803-34819419395FQ27943500-B42C43AD-3823-4DCD-8305-87F8373309C1Q28658720-0BC845F6-8D2C-41EE-86ED-CFC2DE6F5AFBQ28660680-D4417B55-F9E7-401F-9EEE-9F94177F30A2Q33718167-C6198111-439C-4775-8BD4-116E142BD0B3Q35631209-CC68F152-9AEF-4F14-A049-A93B043DEEFCQ36333632-36041545-233C-4C5B-9C2F-E008E8AFCE05Q36837816-EDEFB8A2-3064-4CC2-8362-09FCD2E61B73Q45942922-1BD2FB38-289E-43F7-A189-336AADCA6813Q47750111-E026E601-3CF1-4D2C-B396-09F932EDB8A1Q51308109-82AFF00B-E817-46CF-B283-A5CC439C4170Q56084686-FFA68E2A-4E28-46F9-BA18-2A3BB27141E8Q57014264-8E6D39E8-A5D7-447F-9A55-0C320215DD5EQ57425404-D09D91F6-BE90-4E3B-85B7-DC8C3E10753E
P2860
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
description
2012 nî lūn-bûn
@nan
2012 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@ast
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@en
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@nl
type
label
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@ast
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@en
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@nl
prefLabel
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@ast
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@en
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@nl
P2860
P356
P1476
Towards a Universal SMILES rep ...... ical SMILES based on the InChI
@en
P2860
P2888
P356
10.1186/1758-2946-4-22
P407
P50
P577
2012-09-18T00:00:00Z
P5875
P6179
1051409039