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The influence of the 'organizational factor' on compound quality in drug discovery
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Outgoing claims: the papers this work cites, builds on, or argues with.
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The Design of Leadlike Combinatorial Libraries
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Structural Alerts, Reactive Metabolites, and Protein Covalent Binding: How Reliable Are These Attributes as Predictors of Drug Toxicity?
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Analysis of Pharmacology Data and the Prediction of Adverse Drug Reactions and Off‐Target Effects from Chemical Structure
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Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data
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Pharmacological Promiscuity: Dependence on Compound Properties and Target Specificity in a Set of Recent Roche Compounds
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Development of Specific “Drug‐Like Property” Rules for Carboxylate‐Containing Oral Drug Candidates
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Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors
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Database Systems for Knowledge-Based Discovery
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Designing Drugs to Avoid Toxicity
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The evolution of synthetic oral drug properties
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Physiochemical drug properties associated with in vivo toxicological outcomes
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Using the Golden Triangle to optimize clearance and oral absorption
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Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds
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Strategies to improve in vivo toxicology outcomes for basic candidate drug molecules
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The impact of aromatic ring count on compound developability – are too many aromatic rings a liability in drug design?
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Getting physical in drug discovery: a contemporary perspective on solubility and hydrophobicity
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Drug discovery management, small is still beautiful: Why a number of companies get it wrong
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inferredcites →https://doi.org/10.1016/s0065-7743(10)45024-1openalex-snapshot
Reducing the Risk of Drug Attrition Associated with Physicochemical Properties
inferredcites →https://doi.org/10.1016/s0079-6468(09)04801-2openalex-snapshot
Medicinal Chemistry by the Numbers: The Physicochemistry, Thermodynamics and Kinetics of Modern Drug Design
inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
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
inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery
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Enthalpic Efficiency of Ligand Binding
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Molecular Topology Analysis of the Differences between Drugs, Clinical Candidate Compounds, and Bioactive Molecules
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Automated Selection of Compounds with Physicochemical Properties To Maximize Bioavailability and Druglikeness
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inferredcites →https://doi.org/10.1021/jm021053popenalex-snapshot
A Comparison of Physiochemical Property Profiles of Development and Marketed Oral Drugs
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inferredcites →https://doi.org/10.1021/jm049717dopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm049740zopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm060511hopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm100118xopenalex-snapshot
An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs
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Investigation of the Relationship between Topology and Selectivity for Druglike Molecules
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Improvement in Aqueous Solubility in Small Molecule Drug Discovery Programs by Disruption of Molecular Planarity and Symmetry
inferredcites →https://doi.org/10.1021/jm200187yopenalex-snapshot
The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates
inferredcites →https://doi.org/10.1021/jm701122qopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm701255bopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm701407xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm8000373openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm800984vopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm901132vopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jo8001276openalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd3368openalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd3375openalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd3392openalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd3408openalex-snapshot
Managing the challenge of chemically reactive metabolites in drug development
inferredcites →https://doi.org/10.1039/b602413kopenalex-snapshot
Analysis of the reactions used for the preparation of drug candidate molecules
inferredcites →https://doi.org/10.1039/c0md00157kopenalex-snapshot
Impact of ion class and time on oral drug molecular properties
inferredcites →https://doi.org/10.1039/c1md00017aopenalex-snapshot
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inferredcites →https://doi.org/10.1073/pnas.1012741107openalex-snapshot
Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles
inferredcites →https://doi.org/10.1186/1758-2946-3-14openalex-snapshot
Analysis of in vitrobioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds
inferredcites →https://doi.org/10.1517/17425250903042318openalex-snapshot
Physicochemical drug properties associated within vivotoxicological outcomes: a review
inferredcites →https://doi.org/10.1517/17460441003605098openalex-snapshot
Lipophilicity in drug discovery
inferredcites →https://doi.org/10.2174/138920007780866799openalex-snapshot
Evaluation of Human Pharmacokinetics, Therapeutic Dose and Exposure Predictions Using Marketed Oral Drugs
inferredcites →https://doi.org/10.2174/138920010794328850openalex-snapshot
Targeting Intestinal Transporters for Optimizing Oral Drug Absorption
inferredcites →https://doi.org/10.2174/1568026053828411openalex-snapshot
Components of Successful Lead Generation
inferredcites →https://doi.org/10.2174/156802607781696819openalex-snapshot
A Comparison of Physicochemical Property Profiles of Marketed Oral Drugs and Orally Bioavailable Anti-Cancer Protein Kinase Inhibitors in Clinical Development
inferredcites →https://doi.org/10.2174/156802607782341082openalex-snapshot
Fragment-Based Drug Discovery: What has it Achieved so Far?
inferredcites →https://doi.org/10.2174/156802607782341091openalex-snapshot
An Integrated Approach to Fragment-Based Lead Generation:Philosophy, Strategy and Case Studies from AstraZenecas Drug Discovery Programmes
inferredcites →https://doi.org/10.2174/156802611794480909openalex-snapshot
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inferredcites →https://doi.org/10.2174/156802611794480927openalex-snapshot
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inferredcites →https://doi.org/10.3109/10408444.2010.494175openalex-snapshot
A review of the electrophilic reaction chemistry involved in covalent DNA binding
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Effects of tea catechin extracts from BB35 and purple (TRFK 306) tea clones on the gene expression of Egfr, App, Bcl2, Dnmt, Casp3, Hif1a, Gadd45b and Psmb5 genes involved in triple negative breast cancer diseases: In silico and in vitro study
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Offline preparative 2-D polar-copolymerized reversed-phase chromatography × zwitterionic hydrophilic interaction chromatography for effective purification of polar compounds from Caulis Polygoni Multiflori
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In silico design of low molecular weight protein–protein interaction inhibitors: Overall concept and recent advances
inferred← citeshttps://doi.org/10.1016/j.pharma.2016.03.006openalex-snapshot
Combining bioinformatics, chemoinformatics and experimental approaches to design chemical probes: Applications in the field of blood coagulation
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Experiences in fragment-based drug discovery
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Toxicology Strategies for Drug Discovery: Present and Future
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Improving Drug Design: An Update on Recent Applications of Efficiency Metrics, Strategies for Replacing Problematic Elements, and Compounds in Nontraditional Drug Space
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.8b00044openalex-snapshot
Impact of Physicochemical Properties on Dose and Hepatotoxicity of Oral Drugs
inferred← citeshttps://doi.org/10.1021/acs.jafc.7b03126openalex-snapshot
“Carbon Assimilation” Inspired Design and Divergent Synthesis of Drimane Meroterpenoid Mimics as Novel Fungicidal Leads
inferred← citeshttps://doi.org/10.1021/acs.jafc.9b05349openalex-snapshot
Late-Stage C–H Functionalization of Nicotinamides for the Expedient Discovery of Novel Antifungal Leads
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00693openalex-snapshot
LEADS-FRAG: A Benchmark Data Set for Assessment of Fragment Docking Performance
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02352openalex-snapshot
Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00416openalex-snapshot
Target-Based Evaluation of “Drug-Like” Properties and Ligand Efficiencies
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03171openalex-snapshot
What Happens in Successful Optimizations? A Survey of 2018–2024 Literature
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00717openalex-snapshot
Beyond the Rule of 5: Lessons Learned from AbbVie’s Drugs and Compound Collection
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00180openalex-snapshot
Mapping the Efficiency and Physicochemical Trajectories of Successful Optimizations
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00378openalex-snapshot
New Modalities, Technologies, and Partnerships in Probe and Lead Generation: Enabling a Mode-of-Action Centric Paradigm
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01259openalex-snapshot
Lipophilic Permeability Efficiency Reconciles the Opposing Roles of Lipophilicity in Membrane Permeability and Aqueous Solubility
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01596openalex-snapshot
Facts, Patterns, and Principles in Drug Discovery: Appraising the Rule of 5 with Measured Physicochemical Data
inferred← citeshttps://doi.org/10.1021/acs.joc.1c01427openalex-snapshot
The Chosen Few: Parallel Library Reaction Methodologies for Drug Discovery
inferred← citeshttps://doi.org/10.1021/acsinfecdis.9b00371openalex-snapshot
Setting Our Sights on Infectious Diseases
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00713openalex-snapshot
The N,N,O -Trisubstituted Hydroxylamine Isostere and Its Influence on Lipophilicity and Related Parameters
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.5b00157openalex-snapshot
Molecular Property Design: Does Everyone Get It?
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.9b00536openalex-snapshot
Utility of Physicochemical Properties for the Prediction of Toxicological Outcomes: Takeda Perspective
inferred← citeshttps://doi.org/10.1021/acsomega.1c05679openalex-snapshot
Atomistic Model of Solute Transport across the Blood–Brain Barrier
inferred← citeshttps://doi.org/10.1021/ci300372aopenalex-snapshot
Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy
inferred← citeshttps://doi.org/10.1021/ci300382fopenalex-snapshot
Locating Sweet Spots for Screening Hits and Evaluating Pan-Assay Interference Filters from the Performance Analysis of Two Lead-like Libraries
inferred← citeshttps://doi.org/10.1021/ci400552zopenalex-snapshot
Predicting GPCR Promiscuity Using Binding Site Features
inferred← citeshttps://doi.org/10.1021/ci400632yopenalex-snapshot
Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments Screening
inferred← citeshttps://doi.org/10.1021/co4001138openalex-snapshot
Ligand-Free Suzuki–Miyaura Coupling with Sulfur-Modified Gold-Supported Palladium in the Synthesis of a Conformationally-Restricted Cyclopropane Compound Library with Three-Dimensional Diversity
inferred← citeshttps://doi.org/10.1021/ct400711gopenalex-snapshot
SPAM: A Simple Approach for Profiling Bound Water Molecules
inferred← citeshttps://doi.org/10.1021/ed500580popenalex-snapshot
Reaction Workup Planning: A Structured Flowchart Approach, Exemplified in Difficult Aqueous Workup of Hydrophilic Products
inferred← citeshttps://doi.org/10.1021/jm201564uopenalex-snapshot
Discovery ofcis-N-(1-(4-(Methylamino)cyclohexyl)indolin-6-yl)thiophene-2-carboximidamide: A 1,6-Disubstituted Indoline Derivative as a Highly Selective Inhibitor of Human Neuronal Nitric Oxide Synthase (nNOS) without Any Cardiovascular Liabilities
inferred← citeshttps://doi.org/10.1021/jm301851vopenalex-snapshot
How Are Fragments Optimized? A Retrospective Analysis of 145 Fragment Optimizations
inferred← citeshttps://doi.org/10.1021/jm400138zopenalex-snapshot
Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies
inferred← citeshttps://doi.org/10.1021/jm401564ropenalex-snapshot
Discovery of Innovative Therapeutics: Today’s Realities and Tomorrow’s Vision. 2. Pharma’s Challenges and Their Commitment to Innovation
inferred← citeshttps://doi.org/10.1021/jm5010336openalex-snapshot
Optimization of Sphingosine-1-phosphate-1 Receptor Agonists: Effects of Acidic, Basic, and Zwitterionic Chemotypes on Pharmacokinetic and Pharmacodynamic Profiles
inferred← citeshttps://doi.org/10.1021/mp300466nopenalex-snapshot
Quantitative Structure–Activity Relationship Models That Stand the Test of Time
inferred← citeshttps://doi.org/10.1021/mp3006193openalex-snapshot
Physicochemical and DMPK In Silico Models: Facilitating Their Use by Medicinal Chemists
inferred← citeshttps://doi.org/10.1021/mp400102topenalex-snapshot
Predictive DMPK: In Silico ADME Predictions in Drug Discovery
inferred← citeshttps://doi.org/10.1021/sb400177xopenalex-snapshot
Yeast Synthetic Biology Platform Generates Novel Chemical Structures as Scaffolds for Drug Discovery
inferred← citeshttps://doi.org/10.1038/nchem.1549openalex-snapshot
A ring-distortion strategy to construct stereochemically complex and structurally diverse compounds from natural products
inferred← citeshttps://doi.org/10.1038/nrd.2016.109openalex-snapshot
Twenty years on: the impact of fragments on drug discovery
inferred← citeshttps://doi.org/10.1038/nrd3701openalex-snapshot
Finding the sweet spot: the role of nature and nurture in medicinal chemistry
inferred← citeshttps://doi.org/10.1038/nrd3926-c1openalex-snapshot
The 'rule of three' for fragment-based drug discovery: where are we now?
inferred← citeshttps://doi.org/10.1038/nrd4128openalex-snapshot
Chemical predictive modelling to improve compound quality
inferred← citeshttps://doi.org/10.1038/nrd4163openalex-snapshot
The role of ligand efficiency metrics in drug discovery
inferred← citeshttps://doi.org/10.1038/nrd4609openalex-snapshot
An analysis of the attrition of drug candidates from four major pharmaceutical companies
inferred← citeshttps://doi.org/10.1039/9781788018982-00001openalex-snapshot
Physicochemical Properties
inferred← citeshttps://doi.org/10.1039/c2cs35348bopenalex-snapshot
The significance of acid/base properties in drug discovery
inferred← citeshttps://doi.org/10.1039/c2md20111aopenalex-snapshot
The developability of heteroaromatic and heteroaliphatic rings – do some have a better pedigree as potential drug molecules than others?
inferred← citeshttps://doi.org/10.1039/c2sc20277hopenalex-snapshot
Hindered biaryls by C–H coupling: bisoxazoline-Pd catalysis leading to enantioselective C–H coupling
inferred← citeshttps://doi.org/10.1039/c3md00018dopenalex-snapshot
2P2Ichem: focused chemical libraries dedicated to orthosteric modulation of protein–protein interactions
inferred← citeshttps://doi.org/10.1039/c3md00072aopenalex-snapshot
A critical assessment of modeling safety-related drug attrition
inferred← citeshttps://doi.org/10.1039/c5ib00158gopenalex-snapshot
On the translocation of bacteria and their lipopolysaccharides between blood and peripheral locations in chronic, inflammatory diseases: the central roles of LPS and LPS-induced cell death
inferred← citeshttps://doi.org/10.1080/17460441.2017.1365056openalex-snapshot
Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective
inferred← citeshttps://doi.org/10.1080/17460441.2020.1691995openalex-snapshot
Is there enough focus on lipophilicity in drug discovery?
inferred← citeshttps://doi.org/10.1098/rsos.211032openalex-snapshot
Dynamics of cumulative advantage and threats to equity in open science: a scoping review
inferred← citeshttps://doi.org/10.1111/febs.12268openalex-snapshot
Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it
inferred← citeshttps://doi.org/10.1124/jpet.120.264994openalex-snapshot
Mechanistic PBPK Modeling of Urine pH Effect on Renal and Systemic Disposition of Methamphetamine and Amphetamine
inferred← citeshttps://doi.org/10.11606/d.60.2014.tde-17042015-151409openalex-snapshot
Produção de biblioteca de compostos derivados de produtos naturais: síntese e estudo de atividades biológicas
inferred← citeshttps://doi.org/10.1177/1087057113499777openalex-snapshot
Phenotypic Screens Targeting Neurodegenerative Diseases
inferred← citeshttps://doi.org/10.1177/2472555218812657openalex-snapshot
Addressing Antimicrobial Resistance through New Medicinal and Synthetic Chemistry Strategies
inferred← citeshttps://doi.org/10.1177/2472555219859845openalex-snapshot
Using Physicochemical Measurements to Influence Better Compound Design
inferred← citeshttps://doi.org/10.1186/s12936-016-1087-yopenalex-snapshot
Prioritization of anti-malarial hits from nature: chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs
inferred← citeshttps://doi.org/10.1186/s13321-017-0236-9openalex-snapshot
Beware of ligand efficiency (LE): understanding LE data in modeling structure-activity and structure-economy relationships
inferred← citeshttps://doi.org/10.1201/b18799-21openalex-snapshot
In Silico Approaches Assisting the Rational Design of Low Molecular Weight Protein–Protein Interaction Modulators
inferred← citeshttps://doi.org/10.1208/s12248-016-9947-5openalex-snapshot
Lipophilicity in Drug Development: Too Much or Not Enough?
inferred← citeshttps://doi.org/10.1248/cpb.c19-00157openalex-snapshot
Development of Metal Nanoparticle Catalysis toward Drug Discovery
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What Can We Learn from the Evolution of Protein-Ligand Interactions to Aid the Design of New Therapeutics?
inferred← citeshttps://doi.org/10.1371/journal.pone.0077142openalex-snapshot
Tracking 20 Years of Compound-to-Target Output from Literature and Patents
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p21-Activated kinase inhibitors: a patent review
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The influence of lipophilicity in drug discovery and design
inferred← citeshttps://doi.org/10.1517/17460441.2012.733692openalex-snapshot
T he 6th Drug Discovery for Neurodegeneration Conference: An Intensive Course on Translating Research into Drugs
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Novel tactics for designing water-soluble molecules in drug discovery
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In silicotools used for compound selection during target-based drug discovery and development
inferred← citeshttps://doi.org/10.2174/1871524919666190624150214openalex-snapshot
Chirality of Central Nervous System (CNS) Acting Drugs: A Formidable Therapeutic Hurdle Against CNS Diseases
inferred← citeshttps://doi.org/10.3390/antibiotics9080488openalex-snapshot
Synthesis of Degraded Limonoid Analogs as New Antibacterial Scaffolds against Staphylococcus aureus
inferred← citeshttps://doi.org/10.3390/molecules21070860openalex-snapshot
Applications of 19F-NMR in Fragment-Based Drug Discovery
inferred← citeshttps://doi.org/10.3390/molecules28134958openalex-snapshot
Systematic Modification of the Substitution Pattern of the 7-Hydroxy-5-oxopyrazolo[4,3-b]pyridine-6-carboxamide Scaffold Enabled the Discovery of New Ligands with High Affinity and Selectivity for the Cannabinoid Type 2 Receptor
inferred← citeshttps://doi.org/10.3390/pathogens2010033openalex-snapshot
Targeting Plasmodium falciparum Hsp90: Towards Reversing Antimalarial Resistance
inferred← citeshttps://doi.org/10.3390/publications7030046openalex-snapshot
The Economic Impacts of Open Science: A Rapid Evidence Assessment
inferred← citeshttps://doi.org/10.3390/separations11070194openalex-snapshot
Rapid Discovery of Antimicrobial and Antimalarial Agents from Natural Product Fragments
inferred← citeshttps://doi.org/10.3410/f.740105200.793585637openalex-snapshot
Faculty Opinions recommendation of Target-Based Evaluation of "Drug-Like" Properties and Ligand Efficiencies.
inferred← citeshttps://doi.org/10.4155/bio.12.87openalex-snapshot
Development of A High-Speed, Multiplexed Sample-Delivery Instrument For Lc–MS/MS Bioanalysis
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Cellular Target Engagement: A New Paradigm in Drug Discovery
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New Reagents For Fluoroalkylchalcogenations : applications To Hot Chemistry
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