Calculators & Predictors
Execute high quality physico-chemical calculations and predictions. |
Summary
Virtual property predictions for tangible advancements
Our industry leading solution for property
predictions offers a wide range of quick chemical calculations for
multiple endpoints, combining outstanding accuracy, great availability,
consistency and integration options. From easy-to-use plugins to fully
customizable command line tools, the Calculators & Predictors are
available via all main Chemaxon products. Extensive API and training
options provide further possibilities for integration and customization. |
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Features
ADMET Plugin Group
Optimizing
pharmacokinetics and toxicity attributes are profound goals across all
drug discovery projects. The new ADMET plugin exploits the power of
machine learning methods on curated data sets to support the drug
design and medicinal chemistry optimization with reliable models and
predictions.
The first released end-point is targeting the
elimination of cardiotoxicity risk during drug discovery by predicting
hERG inhibition.
Continuous affinity prediction (pActivity=-log(Activity)) and classification
State-of-the-art conformal prediction framework for error estimation
Domain of applicability assessment: report on the top 5 most similar training data points
Extendability: model can be re-trained with in-house data
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Features
Elemental Analysis
Elemental Analysis provides fundamental molecular properties for general chemistry workflows and analytical scientists.
- Exact and nominal mass, molecular weight and atom count
- Mass spectrum (isotope distribution) calculation.
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Features
Protonation
Ionization
has an essential impact on compound behavior in nearly all protic
environments. On top of its application in general and analytical
chemistry, relationships to drug pharmacokinetics and pharmacodynamics
are well-established. Acidic and basic dissociation constants (pKa) and
the microspecies distribution at different pH values are important to
quantitatively describe ionization and comprehend physical and
biological processes.
The Protonation bundle includes:
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Features
Partitioning
The
partitioning of drugs in microscopic environments (e.g.: lipid bilayers
of biological membranes) of different lipophilicity and hydrophilicity
heavily influences its pharmacokinetic behavior. The partitioning is
described by the logP and logD values of a drug, which are major
descriptors in predicting ADMET properties.
The Partitioning bundle provides calculation of:
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Features
Solubility
Solubility in water
(commonly referred to as logS) is one of the most important parameters
to achieve for desired pharmacological response. Any drug to be
absorbed must be present as a solution at its site of absorption.
As the majority of drugs are molecules that
have ionizable groups, the solubility of the compound depends highly on
the pH environment. The Solubility Predictor is able to predict:
- Intrinsic (thermodynamic) solubility in water
- pH-dependent solubility (pH-logS plot)
- A qualitative solubility category
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Features
NMR Predictor
Nuclear Magnetic Resonance spectroscopy is an experimental research
technique used by scientists to determine chemical structure of
molecules.
As NMR spectrometers are relatively expensive, predicting NMR spectra
for a set of possible structures and comparing them with experimental
data is a well established approach to facilitate structure
elucidation. The NMR Predictor is able to:
Predict 13C and 1H NMR spectra for molecules composed of the most
frequent elements (H, C, N, O, F, Cl, Br, I, P, S, Si, Se, B, Sn, Ge,
Te and As)
Import and display NMR spectra from JCAMP-DX files |
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Features
Isomers
Isomerism is an interconversion between molecules that have identical
atomic composition, but different arrangement of bonds or spatial
orientation. Tautomerism, stereoisomerism and resonance are examples of
these inter-conversions.
Tautomerization can affect identification, searching and
physico-chemical properties of molecules. Stereoisomers have the same
physico-chemical properties (e.g.: melting point, solubility), but they
differ in pharmacokinetic and pharmacodynamic behavior. Resonance
describes the rearrangement of delocalized electrons in the molecule,
which results in a set of contributing structures of the original
structure.
The Isomers bundle can:
- Generate different tautomer sets useful for searching and tautomer handling
- Calculate tautomer distribution and major tautomer form in water
- Generate tetrahedral and double-bond stereoisomers starting either from a 2D or 3D structure
- Generate resonance structures
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Features
Structural Calculations
The Structural Calculations bundle provides different structural calculations including:
- Hydrogen Bond Donor/Acceptor (HBDA) count
- 2D topological descriptors
- 3D geometrical descriptors
- Molecular surface calculations
- 3D conformer generation, molecular dynamics
- Different electron structural property calculations
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Availability
The
versatile Calculators & Predictors technology is available through
a number of other applications and can be accessed in multiple ways.
Smart interfaces fitting the environment you can work the most
effectively:
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Read this whitepaper to understand the applicability and prediction power of Chemaxon’s calculators.
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