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Physicochemical and DMPK In Silico Models: Facilitating Their Use by Medicinal Chemists

https://doi.org/10.1021/mp3006193
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What this work says

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

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Beyond Profiling: Using ADMET Models to Guide Decisions
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In Silico ADMET Traffic Lights as a Tool for the Prioritization of HTS Hits
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Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
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Development of in silico models for human liver microsomal stability
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Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
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Drug Guru: A computer software program for drug design using medicinal chemistry rules
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How hydrogen bonds impact P-glycoprotein transport and permeability
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Class-modeling techniques, classic and new, for old and new problems
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Getting physical in drug discovery: a contemporary perspective on solubility and hydrophobicity
inferredcites →https://doi.org/10.1016/j.drudis.2010.11.002openalex-snapshot
The graphical representation of ADME-related molecule properties for medicinal chemists
inferredcites →https://doi.org/10.1016/j.drudis.2011.07.003openalex-snapshot
Evolution of the physicochemical properties of marketed drugs: can history foretell the future?
inferredcites →https://doi.org/10.1016/j.ejmech.2010.06.026openalex-snapshot
Extending pKa prediction accuracy: High-throughput pKa measurements to understand pKa modulation of new chemical series
inferredcites →https://doi.org/10.1016/s0166-1280(99)00360-7openalex-snapshot
Molecular fields in quantitative structure–permeation relationships: the VolSurf approach
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
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ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions
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Findings of the Challenge To Predict Aqueous Solubility
inferredcites →https://doi.org/10.1021/ci900286sopenalex-snapshot
In Silico Prediction of Aqueous Solubility: The Solubility Challenge
inferredcites →https://doi.org/10.1021/ci900406xopenalex-snapshot
Gaussian Processes for Classification: QSAR Modeling of ADMET and Target Activity
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Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties
inferredcites →https://doi.org/10.1021/cn200100hopenalex-snapshot
Knowledge-Based, Central Nervous System (CNS) Lead Selection and Lead Optimization for CNS Drug Discovery
inferredcites →https://doi.org/10.1021/jm021053popenalex-snapshot
A Comparison of Physiochemical Property Profiles of Development and Marketed Oral Drugs
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A Bioavailability Score
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MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist
inferredcites →https://doi.org/10.1021/jm060981bopenalex-snapshot
Plasma Protein Binding Affinity and Its Relationship to Molecular Structure: An In-silico Analysis
inferredcites →https://doi.org/10.1021/jm100164zopenalex-snapshot
Cheminformatic Tools for Medicinal Chemists
inferredcites →https://doi.org/10.1021/jm201388popenalex-snapshot
Impact of Lipophilic Efficiency on Compound Quality
inferredcites →https://doi.org/10.1021/jm300501topenalex-snapshot
Public Domain Databases for Medicinal Chemistry
inferredcites →https://doi.org/10.1021/jm300867copenalex-snapshot
The Design and Identification of Brain Penetrant Inhibitors of Phosphoinositide 3-Kinase α
inferredcites →https://doi.org/10.1021/jm701122qopenalex-snapshot
Generation of a Set of Simple, Interpretable ADMET Rules of Thumb
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/tx900417fopenalex-snapshot
Integrated in Silico−in Vitro Strategy for Addressing Cytochrome P450 3A4 Time-Dependent Inhibition
inferredcites →https://doi.org/10.1038/nchem.1243openalex-snapshot
Quantifying the chemical beauty of drugs
inferredcites →https://doi.org/10.1038/nrd2445openalex-snapshot
The influence of drug-like concepts on decision-making in medicinal chemistry
inferredcites →https://doi.org/10.1038/nrd3367openalex-snapshot
Probing the links between in vitro potency, ADMET and physicochemical parameters
inferredcites →https://doi.org/10.1038/nrd3552openalex-snapshot
The influence of the 'organizational factor' on compound quality in drug discovery
inferredcites →https://doi.org/10.1038/nrd3681openalex-snapshot
Diagnosing the decline in pharmaceutical R&D efficiency
inferredcites →https://doi.org/10.1073/pnas.90.8.3516openalex-snapshot
MCL1, a gene expressed in programmed myeloid cell differentiation, has sequence similarity to BCL2.
inferredcites →https://doi.org/10.1097/mjt.0b013e31817c941fopenalex-snapshot
Methods in Molecular Biology
inferredcites →https://doi.org/10.1124/dmd.107.020131openalex-snapshot
In Silico Modeling of Nonspecific Binding to Human Liver Microsomes
inferredcites →https://doi.org/10.1124/dmd.110.034918openalex-snapshot
Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties
inferredcites →https://doi.org/10.1517/17425255.2012.677028openalex-snapshot
Strategies to minimize CNS toxicity:in vitrohigh-throughput assays and computational modeling
inferredcites →https://doi.org/10.2174/092986707782794087openalex-snapshot
Predictive Models for hERG Channel Blockers: Ligand-Based and Structure-Based Approaches
inferredcites →https://doi.org/10.2174/138161212799436430openalex-snapshot
Multi-Parameter Optimization: Identifying High Quality Compounds with a Balance of Properties

What points at this work

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

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Lead optimization attrition analysis (LOAA): a novel and general methodology for medicinal chemistry
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Advanced research technology for discovery of new effective compounds from Chinese herbal medicine and their molecular targets
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Sustainable Practices in Medicinal Chemistry Part 2: Green by Design
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.7b01144openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsmedchemlett.4c00290openalex-snapshot
Machine Learning ADME Models in Practice: Four Guidelines from a Successful Lead Optimization Case Study
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Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2
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Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning
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Artificial intelligence in drug discovery: recent advances and future perspectives
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In Silico Tools to Thaw the Complexity of the Data: Revolutionizing Drug Research in Drug Metabolism, Pharmacokinetics and Toxicity Prediction
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