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Protocols

ALOGPS specifications

Information


Unique identifier OMICS_16258
Name ALOGPS
Interface Web user interface
Restrictions to use None
Input data A molecule.
Output data SDF, MOL2, SMILES
Computer skills Basic
Version 2.1
Stability Stable
Maintained Yes

Maintainer


  • person_outline Igor Tetko

ALOGPS citations

 (64)
library_books

Multidimensional heuristic process for high yield production of astaxanthin and fragrance molecules in Escherichia coli

2018
Nat Commun
PMCID: 5948211
PMID: 29752432
DOI: 10.1038/s41467-018-04211-x

[…] ate organics during fermentation, or by simultaneous fermentation and extraction (SFE). To test this hypothesis, we extracted secreted astaxanthin with isopropyl myristate (logP = 7.02, calculated by Alogps) which is both biocompatible and has similar hydrophobicity to that of astaxanthin (logP = 7.4). Indeed, with the introduction of isopropyl myristate, additional 90 mg l−1 carotenoids (includin […]

library_books

Identification of Mycobacterium tuberculosis BioA inhibitors by using structure based virtual screening

2018
Drug Des Devel Ther
PMCID: 5935190
PMID: 29750019
DOI: 10.2147/DDDT.S144240

[…] er assessed for their drug-likeness properties. Most of these inhibitors satisfied the rules for drug-likeness. Lipophilicity and aqueous solubility of the compounds were predicted by online software AlogPs., The molecular weights of all the inhibitors were found to be less than 500 Da, the number of hydrogen bond donors was fewer than 5 and the number of hydrogen bond acceptors was fewer than 10. […]

library_books

High Throughput Effect Directed Analysis Using Downscaled in Vitro Reporter Gene Assays To Identify Endocrine Disruptors in Surface Water

2018
PMCID: 5947935
PMID: 29547277
DOI: 10.1021/acs.est.7b06604

[…] /) or Pubchem (https://pubchem.ncbi.nlm.nih.gov/) databases. Resulting CIDs were converted to structures (SMILES) and predicted log P or log D (5.5) values were retrieved for each structure using the ALOGPS 2.1 software (http://www.vcclab.org/web/alogps/) or from the ChemSpider database manually, respectively. Exclusively structures with log P or log D values that corresponded with the retention t […]

library_books

Mitochondrial BK Channel Openers CGS7181 and CGS7184 Exhibit Cytotoxic Properties

2018
Int J Mol Sci
PMCID: 5855575
PMID: 29370072
DOI: 10.3390/ijms19020353

[…] f >3 µM CGS7184 usually resulted in unstable recordings [], indicating a possible interaction of this drug with membranes, which is consistent with the high logP of this molecule (4.52-predicted with ALOGPS 2.1, http://www.vcclab.org/lab/alogps/). This is also consistent with a relative high variability of the CGS7184 effect on mitoBKCa channel activity seen in patch-clamp experiments, since there […]

call_split

Identification of potential antimicrobials against Salmonella typhimurium and Listeria monocytogenes using Quantitative Structure Activity Relation modeling

2017
PLoS One
PMCID: 5728541
PMID: 29236763
DOI: 10.1371/journal.pone.0189580
call_split See protocol

[…] re were removed. After this stage, the molecular descriptors were selected (unless otherwise stated, the default settings for the descriptor types were not modulated). The descriptor types used were: ALogPS, GSFragment, QNPR, ISIDA fragments (fragment length was set as 2 to 10), and E-state (all boxes checked apart from “Extended indices—experimental”). These were selected from the entire set as t […]

library_books

The Effects of Baicalin and Baicalein on Cerebral Ischemia: A Review

2017
PMCID: 5758355
PMID: 29344420
DOI: 10.14336/AD.2017.0829

[…] Based on the calculations from ALOGPS (version 2.1), the log P values of baicalein and baicalin are 2.59 and 0.68. Solubility of Baicalein and baicalin obtained from the same software calculation are 0.15 g/l and 1.72 g/l, respecti […]

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