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Water, water everywhere — except where it matters?

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Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors

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Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

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Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase

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Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin

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An Allyl Protection and Improved Purification Strategy Enables the Synthesis of Functionalized Phosphonamidate Peptides

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Water Networks Can Determine the Affinity of Ligand Binding to Proteins

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Application of ITC-Based Characterization of Thermodynamic and Kinetic Association of Ligands With Proteins in Drug Design

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Structural Biology of HIV Integrase Strand Transfer Inhibitors

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Molecular design opportunities presented by solvent‐exposed regions of target proteins

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Exploring the Chemical Space of Benzothiazole-Based DNA Gyrase B Inhibitors

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A Series of Enthalpically Optimized Docetaxel Analogues Exhibiting Enhanced Antitumor Activity and Water Solubility

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Broad-scale analysis of thermodynamic signatures in medicinal chemistry: are enthalpy-favored binders the better development option?

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Benzothiazolyl and Benzoxazolyl Hydrazones Function as Zinc Metallochaperones to Reactivate Mutant p53

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From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4

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Leveraging Therapeutic Proteins and Peptides from Lumbricus Earthworms: Targeting SOCS2 E3 Ligase for Cardiovascular Therapy through Molecular Dynamics Simulations

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Structure–Activity Relationship in Pyrazolo[4,3- c ]pyridines, First Inhibitors of PEX14–PEX5 Protein–Protein Interaction with Trypanocidal Activity

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Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding

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Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors

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Insight into Thermodynamic and Kinetic Profiles in Small-Molecule Optimization

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Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data

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HIV-1 Integrase Inhibitors with Modifications That Affect Their Potencies against Drug Resistant Integrase Mutants

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Retroviral integrase: Structure, mechanism, and inhibition

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Forces Driving a Magic Bullet to Its Target: Revisiting the Role of Thermodynamics in Drug Design, Development, and Optimization

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Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule

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Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1

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Efficient Entropy‐Driven Inhibition of Dipeptidyl Peptidase III by Hydroxyethylene Transition‐State Peptidomimetics

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Hydrogen‐Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno‐Acetylenic Cage Receptors

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Bioisosteric replacement of the carboxylic acid group in Hepatitis-C virus NS5B thumb site II inhibitors: phenylalanine derivatives

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Simultaneous determination of thermodynamic and kinetic data by isothermal titration calorimetry

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Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent‐Exposed Ribose‐33 Pocket of tRNA‐Guanine Transglycosylase

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Synthesis and Anti‐inflammatory Effect of Simple 2,3‐Diarylindoles. On Route to New NSAID Scaffolds

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Thermodynamic Data Remain a Hot Tip for Decoding Binding Affinity and Water Impact on Protein–Ligand Complex Formation to Assist Lead Optimization

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Modern Approaches to Analysis of Protein–Ligand Interactions

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Neurotransmitter selection by monoamine oxidase isoforms, dissected in terms of functional groups by mixed double mutant cycles

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Discovery of small molecule binders of human FSHR(TMD) with novel structural scaffolds by integrating structural bioinformatics and machine learning algorithms

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Epidermal Growth Factor Receptor as a Model Drug Target for Scrutinizing the Status Quo in Drug Discovery and Chemical Biology

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Moving out of CF3‐Land: Synthesis, Receptor Affinity, and in silico Studies of NK1 Receptor Ligands Containing a Pentafluorosulfanyl (SF5) Group

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All you need is water: Converging ligand binding simulations with hydration collective variables

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Wasserstoffbrücken‐Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno‐acetylenischen Käfigrezeptoren

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Application of isothermal titration calorimetry in drug discovery and development

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Anomeric configuration of a glycomimetic ligand tunes cross-species targeted delivery to Langerhans cells

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Crystal-guided computational profiling of dichlorophenyl-piperazine ligands as JNK3 binders: Hydrophobic interaction-driven design for neurodegenerative therapy

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Faculty Opinions recommendation of Drugging an undruggable pocket on KRAS.

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Quinquevalent phosphorus acids

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pH-Responsive bio-erodible glipizide loaded PLA@GT-Dextran core-shell microspheres for antidiabetic drug deliveryPreprint

Kumar, S., Bansal, S., Singh, A., Poddar, D., & Sarkar, A. (2023) · Research Square · doi:10.21203/rs.3.rs-2550775/v1

Fabrication of pH-responsive dextran- modified polylactic acid core-shell microparticles for antidiabetic drug delivery.Preprint

Kumar, S., Bansal, S., Singh, A., Poddar, D., & Sarkar, A. (2024) · Research Square · doi:10.21203/rs.3.rs-2550775/v2

Intestinally Targeted Glipizide Delivery via pH-responsive Dextran-Modified Polylactic acid Microspheres.Preprint

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Thermolysin and related Bacillus metallopeptidases

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An integrated computational strategy for profiling terpenoid for dual-target leads against Klebsiella pneumoniae penicillin-binding protein 3 and beta-lactamase

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The Role of Water in Protein–Ligand Binding: Decisive Factor, Annoying Feature, or Indispensable Control Element: In Any Case, a Major Challenge

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Engineering Binding Efficiency and Interaction Stability of a Thermostable Cohesin–Dockerin Pair on the Bacterial Cell SurfacePreprint

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BindingDB Entry 50007052: Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.

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BindingDB Entry 50003240: From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4.

BindingDB (2020) · UC San Diego · doi:10.7270/q2br8vwb

BindingDB Entry 50008531: Structure-Activity Relationship in Pyrazolo[4,3-

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BindingDB (2022) · UC San Diego · doi:10.7270/q2jw8jgg

Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors

Krimmer, S. G., Betz, M., Heine, A., & Klebe, G. (2014) · ChemMedChem · doi:10.1002/cmdc.201400013 · Cited by 86 · see citing works

Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: Binding of phosphonamidate to the S1'-pocket of thermolysin

Englert, L., Biela, A., Zayed, M. F., Heine, A., Hangauer, D. G., & Klebe, G. (2010) · Biochimica et Biophysica Acta (BBA) - General Subjects · doi:10.1016/j.bbagen.2010.06.009 · Cited by 86 · see citing works

Systematic Correlation of Structural, Thermodynamic and Residual Solvation Properties of Hydrophobic Substituents in Hydrophobic Pockets Using Thermolysin as a Case Study

Krimmer, S. G. (2017) · Publikationsserver (Universitat Marburg) · doi:10.17192/z2017.0221

The importance of solvation in the design of ligands targeting membrane proteins

González, Á., Murcia, M., Benhamú, B., Campillo, M., López-Rodríguez, M. L., & Pardo, L. (2011) · MedChemComm · doi:10.1039/c0md00258e · Cited by 11 · see citing works

Contribution of Ligand Desolvation to Binding Thermodynamics in a Ligand–Protein Interaction

Shimokhina, N., Bronowska, A. K., & Homans, S. W. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200602227 · Cited by 39 · see citing works