maccs keys Search Results


maccs keys  (INDOFINE Inc)
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maccs structure keys  (MDL Information Systems)
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Maccs Structure Keys, supplied by MDL Information Systems, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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maccs structural keys  (KNIME GmbH)
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KNIME GmbH maccs structural keys
Statistical characteristics of multiclass QSAR models for eye irritation and eye corrosion.
Maccs Structural Keys, supplied by KNIME GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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maccs keys  (MDL Information Systems)
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Statistical characteristics of multiclass QSAR models for eye irritation and eye corrosion.
Maccs Keys, supplied by MDL Information Systems, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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maccs structural binary keys  (Molecular Design Ltd)
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Statistical characteristics of multiclass QSAR models for eye irritation and eye corrosion.
Maccs Structural Binary Keys, supplied by Molecular Design Ltd, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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maccs keys  (KNIME GmbH)
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Fraction of joint variation (R2Xj) obtained when analysing the influence of the strictness parameter.
Maccs Keys, supplied by KNIME GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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mdl maccs keys  (BioFocus DPI)
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Fraction of joint variation (R2Xj) obtained when analysing the influence of the strictness parameter.
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the molecular access system (maccs) structural keys  (KNIME GmbH)
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Summarized statistical characteristics of QSAR models for hERG liability assessed by 5-fold external cross-validation for the modeling set at the threshold level of 10 μM.
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maccs structural keys  (Molecular Design Ltd)
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Summarized statistical characteristics of QSAR models for hERG liability assessed by 5-fold external cross-validation for the modeling set at the threshold level of 10 μM.
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fingerprints maccs 166 bit structural keys  (OpenEye Scientific Software Inc)
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Summarized statistical characteristics of QSAR models for hERG liability assessed by 5-fold external cross-validation for the modeling set at the threshold level of 10 μM.
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maccs keys (166-bits) fingerprints  (KNIME GmbH)
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Summarized statistical characteristics of QSAR models for hERG liability assessed by 5-fold external cross-validation for the modeling set at the threshold level of 10 μM.
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maccs structural keys fingerprinting (maccs ii  (Molecular Design Ltd)
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Summarized statistical characteristics of QSAR models for hERG liability assessed by 5-fold external cross-validation for the modeling set at the threshold level of 10 μM.
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Image Search Results


Statistical characteristics of multiclass QSAR models for eye irritation and eye corrosion.

Journal: Artificial intelligence in the life sciences

Article Title: Novel computational models offer alternatives to animal testing for assessing eye irritation and corrosion potential of chemicals

doi: 10.1016/j.ailsci.2021.100028

Figure Lengend Snippet: Statistical characteristics of multiclass QSAR models for eye irritation and eye corrosion.

Article Snippet: MACCS structural keys [ ] are implemented in the RDKit module available in the KNIME platform, as well as Morgan fingerprints [ ].

Techniques: Generated

Statistical characteristics of binary QSAR models for eye irritation and eye corrosion assessed by 5-fold cross-validation.

Journal: Artificial intelligence in the life sciences

Article Title: Novel computational models offer alternatives to animal testing for assessing eye irritation and corrosion potential of chemicals

doi: 10.1016/j.ailsci.2021.100028

Figure Lengend Snippet: Statistical characteristics of binary QSAR models for eye irritation and eye corrosion assessed by 5-fold cross-validation.

Article Snippet: MACCS structural keys [ ] are implemented in the RDKit module available in the KNIME platform, as well as Morgan fingerprints [ ].

Techniques: Generated

Fraction of joint variation (R2Xj) obtained when analysing the influence of the strictness parameter.

Journal: Molecular Informatics

Article Title: Block‐wise Exploration of Molecular Descriptors with Multi‐block Orthogonal Component Analysis (MOCA)

doi: 10.1002/minf.202100165

Figure Lengend Snippet: Fraction of joint variation (R2Xj) obtained when analysing the influence of the strictness parameter.

Article Snippet: We calculated molecular descriptors, Morgan fingerprints (1024 bits, radius 2), ECFP4 fingerprints (1024 bits, diameter 4), and MACCS keys based on the pre‐processed SMILES codes with the CDK (v1.5) and RDKit (version 3.8.0) implementations in the KNIME Analytics Platform.

Techniques:

Summarized statistical characteristics of QSAR models for hERG liability assessed by 5-fold external cross-validation for the modeling set at the threshold level of 10 μM.

Journal: Current topics in medicinal chemistry

Article Title: Tuning hERG out: Antitarget QSAR Models for Drug Development

doi:

Figure Lengend Snippet: Summarized statistical characteristics of QSAR models for hERG liability assessed by 5-fold external cross-validation for the modeling set at the threshold level of 10 μM.

Article Snippet: The Molecular ACCess System (MACCS) structural keys The MACCS structural keys were calculated using the RDKit ( http://www.rdkit.org ) in the KNIME platform [ 98 ].

Techniques:

Statistical results of some QSAR models for hERG liability for the external test set at the threshold level of 10 μM.

Journal: Current topics in medicinal chemistry

Article Title: Tuning hERG out: Antitarget QSAR Models for Drug Development

doi:

Figure Lengend Snippet: Statistical results of some QSAR models for hERG liability for the external test set at the threshold level of 10 μM.

Article Snippet: The Molecular ACCess System (MACCS) structural keys The MACCS structural keys were calculated using the RDKit ( http://www.rdkit.org ) in the KNIME platform [ 98 ].

Techniques: