Ab initio calculations on large molecules using molecular fragments. Structural correlations between natural substrate moieties and some antibiotic inhibitors of peptidyl transferase

Calculation of NH...pi hydrogen bond energies in basic pancreatic trypsin inhibitor.

Biochimica et biophysica acta·1988

Structure-activity relationships for drugs binding to the agonist and antagonist states of the primary morphine receptor.

Journal of medicinal chemistry·1988

Effect of sodium ion on the affinity of naloxone for the kappa opioid receptor.

Life sciences·1987

Factors affecting binding of trans-N-[2-(methylamino)cyclohexyl]benzamides at the primary morphine receptor.

Journal of medicinal chemistry·1985

Structure-activity correlations for a series of antiallergy agents. 2. Geometric and electronic characterization of some oxamic and dioxamic acids.

Journal of medicinal chemistry·1983

Structure-activity correlations for a series of antiallergy agents. 3. Development of a quantitative model.

Journal of medicinal chemistry·1983

Structural and Mechanistic Studies of ADEPs Yield Potent Antibacterials and a Drug Formulation Strategy for Tuberculosis.

Journal of medicinal chemistry·2026

A 177Lu-Labeled Circular Bivalent Aptamer for PTK7-Targeting Radionuclide Therapy in Ovarian Cancer and Orthotopic Hepatoblastoma.

Journal of medicinal chemistry·2026

From Fragment Hit to Clinical Candidate: Discovery of Dual H1R/H4R Ligands with Superior Efficacy in Allergic Conjunctivitis.

Journal of medicinal chemistry·2026

Potent Anticancer Tethered Organorhodium(III) Complexes Target the Mitochondria.

Journal of medicinal chemistry·2026

Discovery of a Covalent NLRP3 LRR-Domain Probe: Reversing Renal Fibrosis via Immunometabolic Reprogramming in Organoid and Murine Models.

Journal of medicinal chemistry·2026

Lead Optimization of Multimutant KRAS Switch-II Pocket Macrocyclic Inhibitors via Isosteric Replacement to Improve ADME and Oral Exposure.

Journal of medicinal chemistry·2026

Multiscale Computational Pipeline for Anti-Dengue Drug Discovery Using AI, Docking, and Network Pharmacology.

Infectious disorders drug targets·2026

Discovery of a Potent and Selective First-In-Class Antagonist of GPR15 With In Vivo Anti-Obesity Activity.

Angewandte Chemie (International ed. in English)·2026

Imidazo[1,2-b]Pyrazole-1,2,4-oxadiazole Linked 1,2,3-Triazoles: Synthesis, Antibacterial, Biofilm, and In Silico Studies.

Chemistry & biodiversity·2026

Cytotoxicity and α-Amylase Inhibitory Activities of Limonoids From the Leaves of Azadirachta indica.

Chemistry & biodiversity·2026

An Extensive Review of Recent Progress In Kinase-targeting Antimalarial Drug Discovery.

Mini reviews in medicinal chemistry·2026

Benchmarking Boltz-2 for relative kinase-inhibitor interaction patterns across conformational states and resistance mutations.

npj drug discovery·2026

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Calculation of NH...pi hydrogen bond energies in basic pancreatic trypsin inhibitor.

Structure-activity relationships for drugs binding to the agonist and antagonist states of the primary morphine receptor.

Effect of sodium ion on the affinity of naloxone for the kappa opioid receptor.

Factors affecting binding of trans-N-[2-(methylamino)cyclohexyl]benzamides at the primary morphine receptor.

Structure-activity correlations for a series of antiallergy agents. 2. Geometric and electronic characterization of some oxamic and dioxamic acids.

Structure-activity correlations for a series of antiallergy agents. 3. Development of a quantitative model.

Structural and Mechanistic Studies of ADEPs Yield Potent Antibacterials and a Drug Formulation Strategy for Tuberculosis.

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Lead Optimization of Multimutant KRAS Switch-II Pocket Macrocyclic Inhibitors via Isosteric Replacement to Improve ADME and Oral Exposure.

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Ab initio calculations on large molecules using molecular fragments. Structural correlations between natural