Synthesis, biochemical evaluation and molecular modeling studies of nonpeptidic nitrile-based fluorinated compounds

Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies

(2019) Tiziana Ginex et al.   Future Medicinal Chemistry

Can Cysteine Protease Cross-class Inhibitors Achieve Selectivity?

(2019) Lorenzo Cianni et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and structure-activity relationship of nitrile-based cruzain inhibitors incorporating a trifluoroethylamine-based P2 amide replacement

(2019) Juliana C. Gomes et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Exploring structure-promiscuity relationships using dual-site promiscuity cliffs and corresponding single-site analogs

(2019) Huabin Hu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome

(2019) Filip Miljković et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Leveraging the cruzain S3 subsite to increase affinity for reversible covalent inhibitors

(2018) Lorenzo Cianni et al.   BIOORGANIC CHEMISTRY

Anti-trypanosomal activity of non-peptidic nitrile-based cysteine protease inhibitors

(2017) Antonio C. B. Burtoloso et al.   PLoS Neglected Tropical Diseases

Current drug therapy and pharmaceutical challenges for Chagas disease

(2016) José Bermudez et al.   ACTA TROPICA

Elucidation of Nonadditive Effects in Protein–Ligand Binding Energies: Thrombin as a Case Study

(2016) Gaetano Calabrò et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cruzain inhibitors: efforts made, current leads and a structural outlook of new hits

(2015) Karina Martinez-Mayorga et al.   DRUG DISCOVERY TODAY

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Applications of Fluorine in Medicinal Chemistry

(2015) Eric P. Gillis et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis, Biological Evaluation, and Structure–Activity Relationships of Potent Noncovalent and Nonpeptidic Cruzain Inhibitors as Anti-Trypanosoma cruzi Agents

(2014) Rafaela S. Ferreira et al.   JOURNAL OF MEDICINAL CHEMISTRY

Integration of methods in cheminformatics and biocalorimetry for the design of trypanosomatid enzyme inhibitors

(2013) Igor M Prokopczyk et al.   Future Medicinal Chemistry

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay

(2013) Helton J. Wiggers et al.   PLoS Neglected Tropical Diseases

Use of cysteine-reactive small molecules in drug discovery for trypanosomal disease

(2012) Deborah A Nicoll-Griffith   Expert Opinion on Drug Discovery

Computational study on the inhibition mechanism of cruzain by nitrile-containing molecules

(2012) Oscar Méndez-Lucio et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Drug discovery for neglected tropical diseases at the Sandler Center

(2011) Stephanie A Robertson et al.   Future Medicinal Chemistry

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design

(2011) Nicholas A. Meanwell   JOURNAL OF MEDICINAL CHEMISTRY

Identification of potent and reversible cruzipain inhibitors for the treatment of Chagas disease

(2010) Christian Beaulieu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Development of Nitrile-Based Peptidic Inhibitors of Cysteine Cathepsins

(2010) Maxim Frizler et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Protease inhibitors as prophylaxis against leishmaniasis: new hope from the major surface protease gp63

(2010) Martin Olivier et al.   Future Medicinal Chemistry

Identification and Optimization of Inhibitors of Trypanosomal Cysteine Proteases: Cruzain, Rhodesain, and TbCatB

(2010) Bryan T. Mott et al.   JOURNAL OF MEDICINAL CHEMISTRY

The discovery of odanacatib (MK-0822), a selective inhibitor of cathepsin K

(2008) Jacques Yves Gauthier et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The Many Roles for Fluorine in Medicinal Chemistry

(2008) William K. Hagmann   JOURNAL OF MEDICINAL CHEMISTRY