Databases

The Databases node in the Data source panel presents a selection of reference databases that were used for the development of predictive models included in ACD/Percepta. These databases are fully browsable and searchable in the Spreadsheet workspace, but they are read-only and cannot be saved or exported.

AbSolv DB
Absorption DB
Bioavailability DB
LogP DB
Mutagenicity DB
P-gp DB
pKa DB
Solubility DB

AbSolv DB

A fully searchable Absolv database lists almost 8,000 compounds providing their names, CAS registry numbers, literature values of Abraham solvation parameters and references. This data compilation includes training and test sets used in building and evaluating Absolv predictive algorithms. Fields:

• Alpha, BetaH, Beta O, LogL16, PiH2, R2 – Literature values of Abraham solvation parameters
• CAS – Chemical Abstracts Service registry number (if available)

Absorption DB

A fully searchable Absorption database contains 865 compounds with experimental human intestinal passive absorption values. Fields:

• Absorption – passive absorption classification:
  • Good – >70%
  • Moderate – 30%-70%
  • Poor – <30%
• Comment – provides comments regarding the extent of absorption from the original literature.

Bioavailability DB

A fully searchable Bioavailability database contains 790 compounds with experimental %F (oral) values. Fields:

• %F (oral) – averaged experimental oral bioavailability (human data) value
• %F (oral) lower and upper limit – interval of bioavailability reported in clinical trials and review articles

LogP DB

A fully searchable LogP database contains 18,412 compounds with experimental LogP values along with references and comments.

Mutagenicity DB

A fully searchable Mutagenicity database contains 5511 compounds. Fields:

• Name – compound’s name in database
• CAS – Chemical Abstracts Service registry number
• Result – displays owerall result:
  • + positive
  • - negative
  • (+) weakly positive
  • ? inconclusive, discrepant data
• Groups of fields for the bacteria strains: TA97, TA98, TA100, TA102, TA104, TA1535, TA1537, TA1538, E.Coli.
• With – result for experiment with metabolic activation
• Without – result for experiment without metabolicactivation
• Dose/Solvent:
  • dose range
  • solvent used
• Activation – metabolic activation system used in the experiment:
  • animal source of S9 fraction
  • tissue issued
  • inducer
• Method – method of experiment:
  • PL – plate incorporation
  • PR – preincubation,
  • SP – spot test
  • SU – suspension
  • DE – desiccator
  • FL – fluctation test
  • SA – spiral assay
• References – complete references for the corresponding experiment

P-gp DB

A fully searchable Pgp database contains 2,290 compounds with experimental values. Fields:

• Substrate – classification of compounds based on P-gp substrate specificity:
  • Yes – P-gp substrate.
  • No – P-gp non-substrate.
  • Yes/No – possible P-gp substrate. Contradicitive or inconclusive data.
  • No/Yes – probably P-gp non-substrate. Contradictive or inconclusive data.
• Efficiency – estimation the effectivity of drug transport by P-gp. “High efficiency” describes compounds that are transported with the rate similar to the best substrates (vinblastine, daunorubicin, paclitaxel).
• Inhibitor – classification of compounds based on P-gp inhibition specificity.
• Potency – estimation the effectivity of P-gp inhibition. “High potency” describes compounds that inhibit P-gp as good as standard inhibitor verapamil or even better.
• In the Assays section, the methods that were used in the analysis of P-gp substrate/inhibitor specificity are listed:
  • Substrate (in vitro transport assay) – polarized transport of drugs across P-gp expressing cell monolayers or decreased drug accumulation in MDR cells
  • Substrate (in vivo BBB models) – increased distribution of drugs to the brain in P-gp deficient (mdr1a/b(-/-)) mice
  • P-gp mediated resistance – P-gp overexpressing (MDR) cells demonstrate resistance to the drug
  • Drug efflux inhibition – inhibition of drug efflux in P-gp expressing cells.
  • MDR reversion – sensitization of P-gp expressing cells to “MDR profile” drugs (taxanes, anthracyclines, vinca alkaloids)
  • P-gp ATPase modulation – activation or inhibition of P-gp ATPase. This assay does not differentiate P-gp substrates and inhibitors.

pKa DB

A fully searchable pKa database contains 15,924 compounds with values of the acidic dissociation constants measured at various experimental conditions along with the literature references.
Fields:

• Name - the compound's name in the database
• Ionic form - presented in the form "HxL", where x is the number of dissociable protons in the drawn structure
• pKa - the list of experimental pKa values for a compound
• Error - the estimated error of experimental determination, if available
• Temperature - in degrees Celsius
• Ionic Strength - in moles per liter
• Equilibrium - indicates the dissociation stage described by the given pKa value
• Reference - literature citation

Solubility DB

A fully searchable Solubility database contains 5,435 compounds along with their chemical names, literature references and experimental data that is expressed in both qualitative and quantitative manner. This compilation is a part of the training set used in building the algorithm for prediction of aqueous solubility in pure water. Fields:

• Qualitative – qualitative assessment of compounds solubility in pure water:
  • Highly insoluble – Sw < 0.1 mg/ml
  • Insoluble – Sw < 1 mg/ml
  • Slightly soluble – Sw > 1 mg/ml
  • Soluble – Sw > 10 mg/ml
• logSw – experimental solubility values are given in LogSw (mmol/ml) units
• Sw – experimental solubility values are given in Sw (mg/ml) units

Note: Qualitative assessment and experimental solubility come as independent data often from the different references. Therefore not all of the compounds from the database have both of these fields available.