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Impact of Lipophilic Efficiency on Compound Quality
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/s10822-011-9435-zopenalex-snapshot
Assessing the lipophilicity of fragments and early hits
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Binding thermodynamics of substituted diaminopyrimidine renin inhibitors
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The role of molecular size in ligand efficiency
inferredcites →https://doi.org/10.1016/j.bmcl.2008.07.071openalex-snapshot
Physiochemical drug properties associated with in vivo toxicological outcomes
inferredcites →https://doi.org/10.1016/j.bmcl.2009.03.109openalex-snapshot
Defining optimum lipophilicity and molecular weight ranges for drug candidates—Molecular weight dependent lower logD limits based on permeability
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Responses to stress: from the periphery to the brain
inferredcites →https://doi.org/10.1016/j.coph.2009.04.009openalex-snapshot
Recent progress in fragment-based lead discovery
inferredcites →https://doi.org/10.1016/j.drudis.2008.11.007openalex-snapshot
Ligand efficiency and fragment-based drug discovery
inferredcites →https://doi.org/10.1016/j.drudis.2010.08.004openalex-snapshot
Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation
inferredcites →https://doi.org/10.1016/j.drudis.2010.08.013openalex-snapshot
Thermodynamics guided lead discovery and optimization
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Adaptive inhibitors of the HIV-1 protease
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Binding Thermodynamics of Statins to HMG-CoA Reductase
inferredcites →https://doi.org/10.1021/cn100007xopenalex-snapshot
Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes
inferredcites →https://doi.org/10.1021/ja110571ropenalex-snapshot
Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis
inferredcites →https://doi.org/10.1021/jm00280a002openalex-snapshot
Utilization of operational schemes for analog synthesis in drug design
inferredcites →https://doi.org/10.1021/jm100118xopenalex-snapshot
An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs
inferredcites →https://doi.org/10.1021/jm200504popenalex-snapshot
What Do Medicinal Chemists Actually Make? A 50-Year Retrospective
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/jm8000373openalex-snapshot
Recent Developments in Fragment-Based Drug Discovery
inferredcites →https://doi.org/10.1021/jp074285eopenalex-snapshot
Specificity in Molecular Design: A Physical Framework for Probing the Determinants of Binding Specificity and Promiscuity in a Biological Environment
inferredcites →https://doi.org/10.1038/nchem.217openalex-snapshot
The rise of fragment-based drug discovery
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/nrd2796openalex-snapshot
The influence of lead discovery strategies on the properties of drug candidates
inferredcites →https://doi.org/10.1038/nrd3054openalex-snapshot
Adding calorimetric data to decision making in lead discovery: a hot tip
inferredcites →https://doi.org/10.1038/nrd3367openalex-snapshot
Probing the links between in vitro potency, ADMET and physicochemical parameters
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
Molecular obesity, potency and other addictions in drug discovery
inferredcites →https://doi.org/10.1073/pnas.1114107108openalex-snapshot
Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00519.xopenalex-snapshot
Compensating Enthalpic and Entropic Changes Hinder Binding Affinity Optimization
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00880.xopenalex-snapshot
A Thermodynamic Approach to the Affinity Optimization of Drug Candidates
inferredcites →https://doi.org/10.1128/jvi.02706-06openalex-snapshot
Unique Thermodynamic Response of Tipranavir to Human Immunodeficiency Virus Type 1 Protease Drug Resistance Mutations
inferredcites →https://doi.org/10.1517/17425255.3.5.641openalex-snapshot
Maximising use of in vitro ADMET tools to predict in vivo bioavailability and safety
inferredcites →https://doi.org/10.1517/17460441003605098openalex-snapshot
Lipophilicity in drug discovery
inferredcites →https://doi.org/10.2174/156802607782341082openalex-snapshot
Fragment-Based Drug Discovery: What has it Achieved so Far?
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Thermodynamics‐Guided Optimizations in Medicinal Chemistry
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Lead Generation Paved the Way for the Discovery of a Novel H3Inverse Agonist Clinical Candidate
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Ligand Efficiency Metrics and their Use in Fragment Optimizations
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Investigating the Influence of (Deoxy)fluorination on the Lipophilicity of Non‐UV‐Active Fluorinated Alkanols and Carbohydrates by a New log P Determination Method
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Investigating the Influence of (Deoxy)fluorination on the Lipophilicity of Non‐UV‐Active Fluorinated Alkanols and Carbohydrates by a New log P Determination Method
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Synthesis of Aminoethyl‐Substituted Piperidine Derivatives as σ1 Receptor Ligands with Antiproliferative Properties
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Critical Assessment of pH‐Dependent Lipophilicity Profiles of Small Molecules: Which One Should We Use and In Which Cases?
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In Vitro Measurement of Drug Efficiency Index to Aid Early Lead Optimization
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The Influence of Bioisosteres in Drug Design: Tactical Applications to Address Developability Problems
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Physical Properties in Drug Design
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QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties
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Inflation of correlation in the pursuit of drug-likeness
inferred← citeshttps://doi.org/10.1007/s10822-014-9757-8openalex-snapshot
Ligand efficiency metrics considered harmful
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Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge
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Analysis of the uncharted, druglike property space by self-organizing maps
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Theoretical investigation on structural, topological, electronic, optoelectronic, nonlinear optical (NLO) properties and in silico molecular docking of some quercetin derivatives
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Lead Discovery and Lead Modification
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Drug Design Strategies for GPCR Allosteric Modulators
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Discovery of AZD0156: The First Potent and Selective Inhibitor of ATM Kinase for Clinical Evaluation
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Compound Properties and their Influence on Drug Quality
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Molecular inflation, attrition and the rule of five
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The development of CNS-active LRRK2 inhibitors using property-directed optimisation
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Setting expectations in molecular optimizations: Strengths and limitations of commonly used composite parameters
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The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations
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Design, synthesis, and bioevaluation of viral 3C and 3C-like protease inhibitors
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Benzylpiperidine variations on histamine H3 receptor ligands for improved drug-likeness
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Synthesis and structure–activity relationships of 4-fluorophenyl-imidazole p38α MAPK, CK1δ and JAK2 kinase inhibitors
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Physicochemical property-driven optimization of diarylaniline compounds as potent HIV-1 non-nucleoside reverse transcriptase inhibitors
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Studies on molecular properties prediction and histamine H3 receptor affinities of novel ligands with uracil-based motifs
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2-Aminothiazole derivatives as antimycobacterial agents: Synthesis, characterization, in vitro and in silico studies
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Ensemble docking-based virtual screening yields novel spirocyclic JAK1 inhibitors
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Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors
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Lipophilic Efficiency as an Important Metric in Drug Design
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Mapping the Efficiency and Physicochemical Trajectories of Successful Optimizations
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Structural Insights on Fragment Binding Mode Conservation
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Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach
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Free Fatty Acid Receptor 1 (FFA1/GPR40) Agonists: Mesylpropoxy Appendage Lowers Lipophilicity and Improves ADME Properties
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Discovery of Highly Potent, Selective, and Brain-Penetrable Leucine-Rich Repeat Kinase 2 (LRRK2) Small Molecule Inhibitors
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Discovery of a Potent and Selective Free Fatty Acid Receptor 1 Agonist with Low Lipophilicity and High Oral Bioavailability
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Contributions of Molecular Properties to Drug Promiscuity
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Structure-Based Discovery of Pyrazolobenzothiazine Derivatives As Inhibitors of Hepatitis C Virus Replication
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How Are Fragments Optimized? A Retrospective Analysis of 145 Fragment Optimizations
inferred← citeshttps://doi.org/10.1021/jm301859sopenalex-snapshot
Discovery of 4-{4-[(3 R )-3-Methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1 H -indole (AZ20): A Potent and Selective Inhibitor of ATR Protein Kinase with Monotherapy in Vivo Antitumor Activity
inferred← citeshttps://doi.org/10.1021/jm401427copenalex-snapshot
Targeting Receptor Tyrosine Kinase MET in Cancer: Small Molecule Inhibitors and Clinical Progress
inferred← citeshttps://doi.org/10.1021/jm401654jopenalex-snapshot
Discovery of Highly Potent, Selective, and Brain-Penetrant Aminopyrazole Leucine-Rich Repeat Kinase 2 (LRRK2) Small Molecule Inhibitors
inferred← citeshttps://doi.org/10.1021/jm5002925openalex-snapshot
Synthesis of Tripeptides Containing d -Trp Substituted at the Indole Ring, Assessment of Opioid Receptor Binding and in Vivo Central Antinociception
inferred← citeshttps://doi.org/10.1021/jm501535ropenalex-snapshot
CNS Drug Design: Balancing Physicochemical Properties for Optimal Brain Exposure
inferred← citeshttps://doi.org/10.1021/jm501778sopenalex-snapshot
Discovery of AZD3147: A Potent, Selective Dual Inhibitor of mTORC1 and mTORC2
inferred← citeshttps://doi.org/10.1021/ml500201uopenalex-snapshot
Multiple Fragment Docking and Linking in Primary and Secondary Pockets of Dopamine Receptors
inferred← citeshttps://doi.org/10.1021/mp3006193openalex-snapshot
Physicochemical and DMPK In Silico Models: Facilitating Their Use by Medicinal Chemists
inferred← citeshttps://doi.org/10.1038/nrd.2018.116openalex-snapshot
Expanding the medicinal chemistry synthetic toolbox
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/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/s41467-018-07826-2openalex-snapshot
Industrial scale high-throughput screening delivers multiple fast acting macrofilaricides
inferred← citeshttps://doi.org/10.1038/s42004-019-0174-8openalex-snapshot
Discovery of piperidine-substituted thiazolo[5,4-d]pyrimidine derivatives as potent and orally bioavailable HIV-1 non-nucleoside reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1038/srep14836openalex-snapshot
Rational Design of Benzylidenehydrazinyl-Substituted Thiazole Derivatives as Potent Inhibitors of Human Dihydroorotate Dehydrogenase with in Vivo Anti-arthritic Activity
inferred← citeshttps://doi.org/10.1039/c4ob00510dopenalex-snapshot
Synthesis and pharmacological evaluation of like- and unlike-configured tetrahydro-2-benzazepines with the α-substituted benzyl moiety in the 5-position
inferred← citeshttps://doi.org/10.1039/c5md00242gopenalex-snapshot
Discovery of pyridyl-based inhibitors of Plasmodium falciparum N -myristoyltransferase
inferred← citeshttps://doi.org/10.1039/d3ob01169kopenalex-snapshot
Diastereoselective synthesis and structure–affinity relationships of σ 1 receptor ligands with spirocyclic scaffold
inferred← citeshttps://doi.org/10.1039/d6ob00129gopenalex-snapshot
Forcing the phenyl moiety into the axial position by embedding the 2-phenyl-1,3-dioxane system in a tricyclic benzomorphan scaffold: design, synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1080/00397911.2024.2420341openalex-snapshot
Design, synthesis, anti-trypsin and anti-inflammatory evaluation of new guanidinobenzoic acid ester derivatives
inferred← citeshttps://doi.org/10.1080/14786419.2024.2344182openalex-snapshot
Meta-analysis of nano-phytosomes: unleashing the potential of plant-derived compounds for advancing cancer therapy
inferred← citeshttps://doi.org/10.1080/17460441.2017.1297418openalex-snapshot
A look at ligand binding thermodynamics in drug discovery
inferred← citeshttps://doi.org/10.1080/17460441.2018.1496079openalex-snapshot
Challenges with multi-objective QSAR in drug discovery
inferred← citeshttps://doi.org/10.1080/17460441.2020.1691995openalex-snapshot
Is there enough focus on lipophilicity in drug discovery?
inferred← citeshttps://doi.org/10.1080/17460441.2021.1867095openalex-snapshot
Multi-objective optimization methods in novel drug design
inferred← citeshttps://doi.org/10.1080/17460441.2024.2368744openalex-snapshot
An update on lipophilic efficiency as an important metric in drug design
inferred← citeshttps://doi.org/10.1101/2020.06.19.160861openalex-snapshot
The Structure-Based Virtual Screening for Natural Compounds that Bind with the Activating Receptors of Natural Killer Cells
inferred← citeshttps://doi.org/10.1109/bibm49941.2020.9312980openalex-snapshot
Molecular Docking of Traditional Chinese Medicinal Compounds Against Dengue Virus NS3 Protease and NS3 Helicase
inferred← citeshttps://doi.org/10.1111/cbdd.12516openalex-snapshot
The Pyrazolobenzothiazine Core as a New Chemotype of p38 Alpha Mitogen‐Activated Protein Kinase Inhibitors
inferred← citeshttps://doi.org/10.1111/cbdd.12686openalex-snapshot
Development of 2‐(Substituted Benzylamino)‐4‐Methyl‐1, 3‐Thiazole‐5‐Carboxylic Acid Derivatives as Xanthine Oxidase Inhibitors and Free Radical Scavengers
inferred← citeshttps://doi.org/10.1142/s0219633619500019openalex-snapshot
DFT and QSAR investigations of substituent effects in pyrazolooxazine derivatives: Activity prediction
inferred← citeshttps://doi.org/10.1155/2012/295207openalex-snapshot
-Secretase Modulators: Can We Combine Potency with Safety?
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/10.1358/dof.2012.037.05.1799818openalex-snapshot
Alzheimer's disease therapeutics - Are we winning or losing? Highlights from the Society for Medicines Research Symposium, held on March 16, 2012, Brussels, Belgium
inferred← citeshttps://doi.org/10.1515/psr-2018-0130openalex-snapshot
Cheminformatics techniques in antimalarial drug discovery and development from natural products 1: basic concepts
inferred← citeshttps://doi.org/10.1517/13543776.2014.959494openalex-snapshot
Novel histamine H4receptor ligands and their potential therapeutic applications: an update
inferred← citeshttps://doi.org/10.1517/17460441.2012.714363openalex-snapshot
The influence of lipophilicity in drug discovery and design
inferred← citeshttps://doi.org/10.1517/17460441.2015.1043885openalex-snapshot
In silicotools used for compound selection during target-based drug discovery and development
inferred← citeshttps://doi.org/10.2147/dddt.s66179openalex-snapshot
Drug-likeness approach of 2-aminopyrimidines as histamine H3 receptor ligands
inferred← citeshttps://doi.org/10.2174/1389557518666180702103542openalex-snapshot
Development of Thiazole-5-carboxylate Derivatives as Selective Inhibitors of Monoacylglycerol Lipase as Target in Cancer
inferred← citeshttps://doi.org/10.2174/1871529x23666230123121602openalex-snapshot
Mechanisms Contributing to Acquired Activated Protein C Resistance in Patients Treated with Thalidomide: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.24377/ljmu.t.00004554openalex-snapshot
Development of in silico models for the prediction of toxicity incorporating ADME information
inferred← citeshttps://doi.org/10.25004/ijpsdr.2020.120108openalex-snapshot
In silico Screening of Zinc Database for Discovery of Novel Urease Inhibitors as a Remedy to Gastro-Duodenal Ulcer Caused by Helicobacter pylori
inferred← citeshttps://doi.org/10.3389/fchem.2017.00064openalex-snapshot
Synthesis, Molecular Properties Estimations, and Dual Dopamine D2 and D3 Receptor Activities of Benzothiazole-Based Ligands
inferred← citeshttps://doi.org/10.3389/fchem.2021.815567openalex-snapshot
Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)
inferred← citeshttps://doi.org/10.3390/cells10051110openalex-snapshot
Apigenin and Structurally Related Flavonoids Allosterically Potentiate the Function of Human α7-Nicotinic Acetylcholine Receptors Expressed in SH-EP1 Cells
inferred← citeshttps://doi.org/10.3390/computation7020026openalex-snapshot
Exploring the Chemical Space of Cytochrome P450 Inhibitors Using Integrated Physicochemical Parameters, Drug Efficiency Metrics and Decision Tree Models
inferred← citeshttps://doi.org/10.3390/cryst11020184openalex-snapshot
Synthesis, Cytotoxic Activity, Crystal Structure, DFT Studies and Molecular Docking of 3-Amino-1-(2,5-dichlorophenyl)-8-methoxy-1H-benzo[f]chromene-2-carbonitrile
inferred← citeshttps://doi.org/10.3390/foods12132576openalex-snapshot
Novel Lipids to Regulate Obesity and Brain Function: Comparing Available Evidence and Insights from QSAR In Silico Models
inferred← citeshttps://doi.org/10.3390/life12091438openalex-snapshot
Forces Driving a Magic Bullet to Its Target: Revisiting the Role of Thermodynamics in Drug Design, Development, and Optimization
inferred← citeshttps://doi.org/10.3390/molecules181215276openalex-snapshot
Antimalarial Activity of 4-Metoxychalcones: Docking Studies as Falcipain/Plasmepsin Inhibitors, ADMET and Lipophilic Efficiency Analysis to Identify a Putative Oral Lead Candidate
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/fmc-2017-0104openalex-snapshot
Tryptophan-Containing Non-Cationizable Opioid Peptides – a New Chemotype with Unusual Structure and In Vivo Activity
inferred← citeshttps://doi.org/10.4155/fmc-2022-0252openalex-snapshot
Recent Advances in ATM Inhibitors As Potential Therapeutic Agents
inferred← citeshttps://doi.org/10.4155/fmc.14.16openalex-snapshot
Alternative Variables in Drug Discovery: Promises and Challenges
inferred← citeshttps://doi.org/10.4155/fmc.15.63openalex-snapshot
The Impact of Binding Thermodynamics on Medicinal Chemistry Optimizations
inferred← citeshttps://doi.org/10.70675/11da9b53z7cecz40fazb68fz338a57a19af3openalex-snapshot
Conception, synthèse et dévelopement d'inhibiteurs du répresseur transcriptionnel mycobactérien ETHR selon une approche par fragments. Une nouvelle approche dans la lutte contre la tuberculose
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