| scholarly article | Q13442814 |
| P356 | DOI | 10.1017/S0031182020000207 |
| P698 | PubMed publication ID | 32046803 |
| P50 | author | Claudio A. Pereira | Q40479711 |
| Ariel Mariano Silber | Q43626227 | ||
| P2093 | author name string | Guillermo R Labadie | |
| Mariana R Miranda | |||
| Chantal Reigada | |||
| Edward Valera-Vera | |||
| Melisa Sayé | |||
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| Identification of Novel Chemical Scaffolds Inhibiting Trypanothione Synthetase from Pathogenic Trypanosomatids | Q28551301 | ||
| The ChEMBL database in 2017 | Q28584450 | ||
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| The H-factor as a novel quality metric for homology modeling | Q30423159 | ||
| LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters | Q31143138 | ||
| Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists. | Q36083075 | ||
| Trypanocidal Effect of Isotretinoin through the Inhibition of Polyamine and Amino Acid Transporters in Trypanosoma cruzi | Q36312076 | ||
| Sildenafil: from angina to erectile dysfunction to pulmonary hypertension and beyond. | Q36554423 | ||
| Sterol 14alpha-demethylase as a potential target for antitrypanosomal therapy: enzyme inhibition and parasite cell growth | Q36572552 | ||
| On scaffolds and hopping in medicinal chemistry | Q36651970 | ||
| Drug combination therapy increases successful drug repositioning | Q37004251 | ||
| Induced fit docking, and the use of QM/MM methods in docking | Q37036966 | ||
| Chagas' disease: an update on immune mechanisms and therapeutic strategies | Q37310959 | ||
| Nitroheterocyclic drugs cure experimental Trypanosoma cruzi infections more effectively in the chronic stage than in the acute stage | Q37342932 | ||
| Indomethacin amides as a novel molecular scaffold for targeting Trypanosoma cruzi sterol 14alpha-demethylase | Q37347145 | ||
| Managing protein flexibility in docking and its applications | Q37382489 | ||
| Target-based drug discovery for human African trypanosomiasis: selection of molecular target and chemical matter | Q37449692 | ||
| Comparative analysis of machine learning methods in ligand-based virtual screening of large compound libraries | Q37481572 | ||
| Trypanocidal drugs: mechanisms, resistance and new targets | Q37623081 | ||
| In silico repositioning of approved drugs for rare and neglected diseases | Q37849896 | ||
| Drug repositioning for orphan diseases | Q37866927 | ||
| Recent trends and applications in 3D virtual screening | Q38039213 | ||
| Protein-ligand docking in the new millennium--a retrospective of 10 years in the field | Q38093314 | ||
| Cancer drug discovery by repurposing: teaching new tricks to old dogs | Q38127534 | ||
| Novel therapeutic strategies for treatment of visceral leishmaniasis | Q38131227 | ||
| Drug discovery for neglected diseases: molecular target-based and phenotypic approaches | Q38135446 | ||
| Recent clinical trials for the etiological treatment of chronic chagas disease: advances, challenges and perspectives | Q38256874 | ||
| Expanding the tool box for genetic manipulation of Trypanosoma cruzi | Q38622359 | ||
| Thiol redox biology of trypanosomatids and potential targets for chemotherapy | Q38642326 | ||
| The trypanosome alternative oxidase: a potential drug target? | Q38789787 | ||
| Virtual Screening Techniques and Current Computational Infrastructures | Q38807668 | ||
| Genome Editing by CRISPR/Cas9: A Game Change in the Genetic Manipulation of Protists | Q38868478 | ||
| Drug repositioning approaches to parasitic diseases: a medicinal chemistry perspective | Q38882818 | ||
| African trypanosomes and brain infection - the unsolved question | Q38980388 | ||
| Discovery of novel anti-leishmanial agents targeting LdLip3 lipase. | Q39023615 | ||
| Global vision of druggability issues: applications and perspectives | Q39034929 | ||
| In Silico Identification and in Vitro Activity of Novel Natural Inhibitors of Trypanosoma brucei Glyceraldehyde-3-phosphate-dehydrogenase. | Q39065699 | ||
| Chemical validation of phosphodiesterase C as a chemotherapeutic target in Trypanosoma cruzi, the etiological agent of Chagas' disease | Q39138084 | ||
| Innovation in the pharmaceutical industry: New estimates of R&D costs | Q39194484 | ||
| Human African trypanosomiasis | Q58842320 | ||
| Metabolic control analysis of the Trypanosoma cruzi peroxide detoxification pathway identifies tryparedoxin as a suitable drug target | Q58842743 | ||
| Anti-trypanosomatid drug discovery: an ongoing challenge and a continuing need | Q58866392 | ||
| Identification of levothyroxine antichagasic activity through computer-aided drug repurposing | Q59075291 | ||
| Search of Allosteric Inhibitors and Associated Proteins of an AKT- Kinase from | Q60907781 | ||
| Discovery and Genetic Validation of Chemotherapeutic Targets for Chagas' Disease | Q60919386 | ||
| Solvents to Fragments to Drugs: MD Applications in Drug Design | Q60960514 | ||
| Cell death pathways in pathogenic trypanosomatids: lessons of (over)kill | Q61442932 | ||
| Discovery of novel hit compounds with broad activity against visceral and cutaneous Leishmania species by comparative phenotypic screening | Q61444423 | ||
| Application of Computer-Aided Drug Repurposing in the Search of New Cruzipain Inhibitors: Discovery of Amiodarone and Bromocriptine Inhibitory Effects | Q62128103 | ||
| Structure-Based Virtual Screening and In Vitro Evaluation of New Cruzain Inhibitors | Q64064037 | ||
| Preclinical candidate for the treatment of visceral leishmaniasis that acts through proteasome inhibition | Q64068249 | ||
| The Light and Dark Sides of Virtual Screening: What Is There to Know? | Q64076270 | ||
| Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets | Q64086176 | ||
| Fexinidazole: First Global Approval | Q64360452 | ||
| Effect of antioxidants on the growth and polyamine levels of Leishmania donovani | Q72296554 | ||
| Assessing model accuracy using the homology modeling automatically software | Q80638893 | ||
| From Ramachandran Maps to Tertiary Structures of Proteins | Q85429894 | ||
| Cheminformatics: Computing target complexity | Q85642235 | ||
| Challenges and opportunities of drug repositioning | Q86587232 | ||
| In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum | Q88188949 | ||
| Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark | Q89496079 | ||
| In silico Leishmania proteome mining applied to identify drug target potential to be used to treat against visceral and tegumentary leishmaniasis | Q90310532 | ||
| A structure-based approach towards the identification of novel antichagasic compounds: Trypanosoma cruzi carbonic anhydrase inhibitors | Q90750705 | ||
| In silico studies and evaluation of antiparasitic role of a novel pyruvate phosphate dikinase inhibitor in Leishmania donovani infected macrophages | Q90836852 | ||
| Review of Drug Repositioning Approaches and Resources | Q91028097 | ||
| Leishmaniasis | Q91045453 | ||
| TDR Targets 6: driving drug discovery for human pathogens through intensive chemogenomic data integration | Q91078219 | ||
| Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase | Q91141639 | ||
| Cutaneous Leishmaniasis: Updates in Diagnosis and Management | Q91321295 | ||
| Human African Trypanosomiasis: Progress and Stagnation | Q91321327 | ||
| Visceral Leishmaniasis: Recent Advances in Diagnostics and Treatment Regimens | Q91321330 | ||
| The year's new drugs and biologics 2018: Part I | Q91443922 | ||
| Identification of Trypanosoma cruzi Polyamine Transport Inhibitors by Computational Drug Repurposing | Q91533905 | ||
| Delivery Systems as Vital Tools in Drug Repurposing | Q91638440 | ||
| In silico repositioning of etidronate as a potential inhibitor of the Trypanosoma cruzi enolase | Q91847914 | ||
| A Structure-Based Drug Discovery Paradigm | Q92589923 | ||
| Crystal violet structural analogues identified by in silico drug repositioning present anti-Trypanosoma cruzi activity through inhibition of proline transporter TcAAAP069 | Q92802103 | ||
| Virtual and experimental screening of phenylfuranchalcones as potential anti-Leishmania candidates | Q93107021 | ||
| Sterol 14α-Demethylase Structure-Based Optimization of Drug Candidates for Human Infections with the Protozoan Trypanosomatidae | Q93207221 | ||
| A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data | Q93384614 | ||
| GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers | Q104439794 | ||
| Target validation: linking target and chemical properties to desired product profile | Q35237566 | ||
| In silico ADME/Tox: why models fail | Q35292182 | ||
| L-Asparaginase as a new molecular target against leishmaniasis: insights into the mechanism of action and structure-based inhibitor design | Q35609857 | ||
| TDR Targets: a chemogenomics resource for neglected diseases | Q35630942 | ||
| DOCK 6: Impact of new features and current docking performance | Q35748554 | ||
| Engineered biosynthesis of natural products in heterologous hosts | Q35876112 | ||
| Computational protein-ligand docking and virtual drug screening with the AutoDock suite | Q35989427 | ||
| Descriptors and their selection methods in QSAR analysis: paradigm for drug design | Q36057604 | ||
| Drug search for leishmaniasis: a virtual screening approach by grid computing. | Q36082949 | ||
| The year's new drugs and biologics 2018: Part I. | Q52640948 | ||
| Identification of cisapride as new inhibitor of putrescine uptake in Trypanosoma cruzi by combined ligand- and structure-based virtual screening. | Q52679396 | ||
| A multicentre, randomised, non-inferiority clinical trial comparing a nifurtimox-eflornithine combination to standard eflornithine monotherapy for late stage Trypanosoma brucei gambiense human African trypanosomiasis in Uganda. | Q52689446 | ||
| In silico drug re-purposing against African sleeping sickness using GlcNAc-PI de-N-acetylase as an experimental target. | Q53785946 | ||
| Machine learning in chemoinformatics and drug discovery. | Q54373716 | ||
| Trypanothione reductase from Trypanosoma cruzi. Purification and characterization of the crystalline enzyme. | Q54766074 | ||
| Counting Down the 2020 Goals for 9 Neglected Tropical Diseases: What Have We Learned From Quantitative Analysis and Transmission Modeling? | Q54987794 | ||
| Expanding an expanded genome: long-read sequencing of Trypanosoma cruzi. | Q55315146 | ||
| Cascade Ligand- and Structure-Based Virtual Screening to Identify New Trypanocidal Compounds Inhibiting Putrescine Uptake. | Q55401605 | ||
| SWISS-MODEL: homology modelling of protein structures and complexes. | Q55518681 | ||
| Diagnosis and Treatment of Leishmaniasis: Clinical Practice Guidelines by the Infectious Diseases Society of America (IDSA) and the American Society of Tropical Medicine and Hygiene (ASTMH) | Q56545270 | ||
| Chagas disease | Q56794453 | ||
| Virtual Screening in Lead Discovery: A Viewpoint | Q57017029 | ||
| Recent Development of Visceral Leishmaniasis Treatments: Successes, Pitfalls, and Perspectives | Q57166879 | ||
| Combination drug therapy via nanocarriers against infectious diseases | Q57813317 | ||
| Chagas’ Disease | Q57985265 | ||
| PubChem 2019 update: improved access to chemical data | Q58106115 | ||
| Molecular insights into trypanothione reductase-inhibitor interaction: A structure-based review | Q58842273 | ||
| Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition | Q33259931 | ||
| Design, synthesis and trypanocidal activity of lead compounds based on inhibitors of parasite glycolysis | Q33326935 | ||
| Eflornithine for the treatment of human African trypanosomiasis | Q33348577 | ||
| ShaEP: molecular overlay based on shape and electrostatic potential | Q33444112 | ||
| A phase II study of alpha-difluoromethylornithine (DFMO) for the treatment of metastatic melanoma | Q33446629 | ||
| U.S. Food and Drug Administration approval of AmBisome (liposomal amphotericin B) for treatment of visceral leishmaniasis | Q33535382 | ||
| Recent advances in identifying and validating drug targets in trypanosomes and leishmanias. | Q33542293 | ||
| PharmDock: a pharmacophore-based docking program | Q33574511 | ||
| Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase. | Q33624493 | ||
| A CRISPR Cas9 high-throughput genome editing toolkit for kinetoplastids | Q33748131 | ||
| Metabolic control analysis of glycolysis in trypanosomes as an approach to improve selectivity and effectiveness of drugs. | Q33879099 | ||
| Second generation analogues of the cancer drug clinical candidate tipifarnib for anti-Chagas disease drug discovery. | Q33879398 | ||
| Antitumor activity of thalidomide in refractory multiple myeloma | Q33880642 | ||
| Discovery of potent and selective inhibitors of Trypanosoma brucei ornithine decarboxylase | Q33883491 | ||
| Thalidomide-a notorious sedative to a wonder anticancer drug | Q33956871 | ||
| Accelerating protein docking in ZDOCK using an advanced 3D convolution library | Q34031429 | ||
| Identification of novel inhibitors of dipeptidylcarboxypeptidase of Leishmania donovani via ligand-based virtual screening and biological evaluation | Q34052442 | ||
| Principles of early drug discovery | Q34150775 | ||
| Fatty acid and sterol metabolism: potential antimicrobial targets in apicomplexan and trypanosomatid parasitic protozoa | Q34180978 | ||
| Screening for human ADME/Tox drug properties in drug discovery | Q34194499 | ||
| Recognizing pitfalls in virtual screening: a critical review | Q34204731 | ||
| The activity of fexinidazole (HOE 239) against experimental infections with Trypanosoma cruzi, trichomonads and Entamoeba histolytica | Q34259398 | ||
| Miltefosine (Impavido): the first oral treatment against leishmaniasis | Q34265578 | ||
| Novel cruzain inhibitors for the treatment of Chagas' disease | Q34276214 | ||
| Chemistry: Chemical con artists foil drug discovery | Q34440392 | ||
| PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS. | Q34460371 | ||
| PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results | Q34584338 | ||
| Design, synthesis and biological evaluation of novel inhibitors of Trypanosoma brucei pteridine reductase 1. | Q34619406 | ||
| New uses for old drugs | Q34661227 | ||
| Paromomycin | Q34864208 | ||
| Enolase: a key player in the metabolism and a probable virulence factor of trypanosomatid parasites-perspectives for its use as a therapeutic target. | Q34975047 | ||
| Computer-aided discovery of Trypanosoma brucei RNA-editing terminal uridylyl transferase 2 inhibitors | Q35049766 | ||
| Protein farnesyl and N-myristoyl transferases: piggy-back medicinal chemistry targets for the development of antitrypanosomatid and antimalarial therapeutics. | Q35077278 | ||
| Target repurposing for neglected diseases | Q35178447 | ||
| Benznidazole and Posaconazole in Eliminating Parasites in Asymptomatic T. Cruzi Carriers: The STOP-CHAGAS Trial | Q39269371 | ||
| Integration of methods in cheminformatics and biocalorimetry for the design of trypanosomatid enzyme inhibitors. | Q39290361 | ||
| A pharmacophore-based virtual screening approach for the discovery of Trypanosoma cruzi GAPDH inhibitors. | Q39317750 | ||
| 5-Substituted 3-chlorokenpaullone derivatives are potent inhibitors of Trypanosoma brucei bloodstream forms | Q39326358 | ||
| Recent advances in Leishmania reverse genetics: Manipulating a manipulative parasite | Q39384118 | ||
| Nifurtimox activation by trypanosomal type I nitroreductases generates cytotoxic nitrile metabolites. | Q39587113 | ||
| Repositioning FDA Drugs as Potential Cruzain Inhibitors from Trypanosoma cruzi: Virtual Screening, In Vitro and In Vivo Studies. | Q40166866 | ||
| An in vitro and in vivo evaluation of new potential trans-sialidase inhibitors of Trypanosoma cruzi predicted by a computational drug repositioning method. | Q40269725 | ||
| Identification of Novel Inhibitors of Leishmania donovani γ-Glutamylcysteine Synthetase Using Structure-Based Virtual Screening, Docking, Molecular Dynamics Simulation, and in Vitro Studies. | Q40286513 | ||
| Resveratrol inhibits Trypanosoma cruzi arginine kinase and exerts a trypanocidal activity. | Q40755918 | ||
| POSIT: Flexible Shape-Guided Docking For Pose Prediction | Q40761272 | ||
| Discovery of novel polyamine analogs with anti-protozoal activity by computer guided drug repositioning | Q40785976 | ||
| Ebsulfur is a benzisothiazolone cytocidal inhibitor targeting the trypanothione reductase of Trypanosoma brucei. | Q41813592 | ||
| Paromomycin: uptake and resistance in Leishmania donovani. | Q41855565 | ||
| fpocket: online tools for protein ensemble pocket detection and tracking. | Q41941968 | ||
| High throughput screening against the peroxidase cascade of African trypanosomes identifies antiparasitic compounds that inactivate tryparedoxin | Q42058134 | ||
| Computational drug repositioning for rare diseases in the era of precision medicine | Q42698156 | ||
| Structure-based design of potent and selective Leishmania N-myristoyltransferase inhibitors | Q42964428 | ||
| Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation | Q43115469 | ||
| Liposomal formulations in the pharmacological treatment of leishmaniasis: a review. | Q43168913 | ||
| Identification of novel S-adenosyl-L-homocysteine hydrolase inhibitors through homology-model-based virtual screening, synthesis, and biological evaluation | Q44993371 | ||
| Exploring activity cliffs in medicinal chemistry | Q45252879 | ||
| Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens | Q45880879 | ||
| In Vitro Evaluation of Antileishmanial Activity of Computationally Screened Compounds against Ascorbate Peroxidase To Combat Amphotericin B Drug Resistance | Q46373691 | ||
| Drug resistance and treatment failure in leishmaniasis: A 21st century challenge. | Q46380663 | ||
| Inhibitors of Trypanosoma cruzi trypanothione reductase revealed by virtual screening and parallel synthesis | Q46610163 | ||
| Comparative Protein Structure Modeling Using MODELLER. | Q46629154 | ||
| Anti-Trypanosoma cruzi activity of nicotinamide | Q46806286 | ||
| Pharmacophore Mapping, In Silico Screening and Molecular Docking to Identify Selective Trypanosoma brucei Pteridine Reductase Inhibitors | Q46938826 | ||
| DrugBank 5.0: a major update to the DrugBank database for 2018. | Q47128239 | ||
| Rapid, Selection-Free, High-Efficiency Genome Editing in Protozoan Parasites Using CRISPR-Cas9 Ribonucleoproteins | Q47162699 | ||
| Buthionine sulfoximine is a multitarget inhibitor of trypanothione synthesis in Trypanosoma cruzi | Q47414193 | ||
| Identification of novel leishmanicidal molecules by virtual and biochemical screenings targeting Leishmania eukaryotic translation initiation factor 4A. | Q47561065 | ||
| Oral fexinidazole for late-stage African Trypanosoma brucei gambiense trypanosomiasis: a pivotal multicentre, randomised, non-inferiority trial | Q47637613 | ||
| Recognition of hyperacetylated N-terminus of H2AZ by TbBDF2 from Trypanosoma brucei | Q47660207 | ||
| Genetically Validated Drug Targets in Leishmania; Current Knowledge and Future Prospects | Q47702679 | ||
| Docking and Virtual Screening in Drug Discovery | Q47951444 | ||
| Drug target validation of the trypanothione pathway enzymes through metabolic modelling | Q48051536 | ||
| 4-aminopyridyl-based lead compounds targeting CYP51 prevent spontaneous parasite relapse in a chronic model and improve cardiac pathology in an acute model of Trypanosoma cruzi infection. | Q48342608 | ||
| Mechanism of Action of Miltefosine on Leishmania donovani Involves the Impairment of Acidocalcisome Function and the Activation of the Sphingosine-Dependent Plasma Membrane Ca2+ Channel. | Q50072881 | ||
| Overview of Methods and Strategies for Conducting Virtual Small Molecule Screening. | Q50089879 | ||
| Targeting polyamine transport in Trypanosoma cruzi. | Q50110930 | ||
| Discovery of novel inhibitors for Leishmania nucleoside diphosphatase kinase (NDK) based on its structural and functional characterization. | Q50200993 | ||
| LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors. | Q50885454 | ||
| Toward high throughput 3D virtual screening using spherical harmonic surface representations. | Q51906445 | ||
| A fast flexible docking method using an incremental construction algorithm. | Q52298930 | ||
| P921 | main subject | drug discovery | Q1418791 |
| P304 | page(s) | 1-23 | |
| P577 | publication date | 2020-02-12 | |
| P1433 | published in | Parasitology | Q15753259 |
| P1476 | title | Computational approaches for drug discovery against trypanosomatid-caused diseases |
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