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SLIPPER-2001 − Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity

https://doi.org/10.1021/ci010097o
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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QUANTIFICATION OF NON-COVALENT INTERACTIONS ON THE BASIS OF THE THERMODYNAMIC HYDROGEN BOND PARAMETERS
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Understanding the volume-solubility dependence: the mobile order and disorder view
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Quantitative Estimation of Drug Absorption in Humans for Passively Transported Compounds on the Basis of Their Physico-chemical Parameters
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Lipophilicity in drug action and toxicology
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Computer‐Assisted Lead Finding and Optimization
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Eine einfache Korrelation zwischen Wasserlöslichkeit und Struktur von Kohlenwasserstoffen und Halogenkohlenwasserstoffen
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Drug Design: Fact or Fantasy?
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A Non‐aqueous Partitioning System for Predicting the Oral Absorption Potential of Peptides
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H‐Bond Contribution to Octanol‐Water Partition Coefficients of Polar Compounds
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Correlation Analysis Between Watersolubility, Octanol‐water Partition Coefficient and Melting Point Based on Clustering
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Calculation Procedures for Molecular Lipophilicity: a Comparative Study
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Molecular Modeling and Prediction of Bioactivity
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Moldivs — A New Program for Molecular Similarity and Diversity Calculations
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Polar intermolecular interactions encoded in partition coefficients and their interest in QSAR
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics
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Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation
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Prediction of Aqueous Solubility of Organic Compounds
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Using Backpropagation Networks for the Estimation of Aqueous Activity Coefficients of Aromatic Organic Compounds
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Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone
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Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure−Property Relationship
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
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Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci980335oopenalex-snapshot
Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors
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Neural network studies. 1. Estimation of the aqueous solubility of organic compounds
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Computational studies on FK506: conformational search and molecular dynamics simulation in water
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High-Throughput Permeability pH Profile and High-Throughput Alkane/Water logPwith Artificial Membranes
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Physicochemical High Throughput Screening: Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes
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Evaluation of Dynamic Polar Molecular Surface Area as Predictor of Drug Absorption: Comparison with Other Computational and Experimental Predictors
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Molecular Hashkeys: A Novel Method for Molecular Characterization and Its Application for Predicting Important Pharmaceutical Properties of Molecules
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Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
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Correlation of Drug Absorption with Molecular Surface Properties
inferredcites →https://doi.org/10.1023/a:1012188625088openalex-snapshot
Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans
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Drug Liposome Partitioning as a Tool for the Prediction of Human Passive Intestinal Absorption
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Molecular structure descriptors in the computer-aided design of biologically active compounds
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Molecular Lipophilicity Calculations of Chemically Heterogeneous Chemicals and Drugs on the Basis of Structural Similarity and Physicochemical Parameters
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Tolerance Space and Molecular Similarity
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A method for calculation of the aqueous solubility of organic compounds by using new fragment solubility constants.

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Computational Prediction of Intestinal Absorption
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Pharmacokinetic Considerations: Absorption, Distribution, Metabolism and Elimination
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Prediction of ADMET Properties
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Prediction of LogPwith Property‐Based Methods
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Prediction of ADMET Properties
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Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds
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Structuring Chemical Space: Similarity‐Based Characterization of the PubChem Database
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In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models
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Analysis of water solubility data on the basis of HYBOT descriptors
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Analysis of water solubility data on the basis of HYBOT descriptors.
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Analysis of Water Solubility Data on the Basis of HYBOT Descriptors. Part 3. Solubility of Solid Neutral Chemicals and Drugs
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Unified Physicochemical QSPR Model of the Partitioning and Solubility of Chemicals in the Triple System “Water–Octanol–Air”
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Physicochemical Properties/Descriptors Governing the Solubility and Partitioning of Chemicals in Water–Solvent–Gas Systems. Vapor Pressure and Concentration of Chemicals Above Saturated Aqueous Solutions
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Neural Networks in Building QSAR Models
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Computational Modelling for Formulation Design
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Calculation of the bioaccessibility of drugs using data on the similarity of their molecular structures
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Lipophilicity of organic compounds calculated using structural similarity and molecular physicochemical descriptors
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Binary Classification of CNS and PNS Drugs
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Rule-Based Systems to Predict Lipophilicity
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Empirical and Physics-Based Calculations of Physical–Chemical Properties
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Directions in QSAR Modeling for Regulatory Uses in OECD Member Countries, EU and in Russia
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Calculations of acute intravenous toxicity in mice based on local regression models in superoverlapping clusters (LRMSC)
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