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QUIMCAST 01 - PPGQM³ (Discentes Ana, Carlos e Saimon)

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Enredo Podcast 2: Elíudy e Maria Vitória

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Enredo Podcast 2: Elíudy e Maria Vitória

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Site de Tutoriais de Simulação com AMBER

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Site de Tutoriais de Simulação com AMBER

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Preparando um sistema proteína-ligante

Tutorial passo a passo, simulando o paracetamol em complexo com a fosfolipase A2.

DInâmica molecular em solvente implícito vs explícito

Simulando a Crotamina, um peptídeo que penetra a membrana celular em solução aquosa implícita e explicitamente.

dinâmica molecular Acelerada

Um guia para iniciantes em Dinâmica Molecular Acelerada, utilizando o sistema Ras-Raf.

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Episódio do Quimcast sobre IA na descoberta de Fármacos

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Episódio do Quimcast sobre IA na descoberta de Fármacos

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Artigo para o podcast (Eliudy e Maria Vitória)

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Artigo para o podcast (Eliudy e Maria Vitória)

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Conheça mais sobre a química das plantas. As plantas medicinais são usadas como terapias complementares para tratar doenças e promover a saúde. As plantas contêm compostos químicos que podem ser benéficos ou prejudiciais, dependendo do uso e da dosagem. É importante que os usuários, os

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https://sites.google.com/view/qumicasemisterio/in%C3%ADcio

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Ana, Carlos e Saimon

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Roteiro-QuimCast Equipe: Eydmara e Gustavo

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PROGRAMA DE PÓS GRADUAÇÃO EM QUÍMICA MEDICINAL E MODELAGEM MOLECULAR - E-MAIL: ppgqm3@ufpa.br - Fone: (91) 3201-8292

Copyright© 2023 - Todos os direitos reservados. Política de Privacidade .

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PROGRAMA DE PÓS GRADUAÇÃO EM QUÍMICA MEDICINAL E MODELAGEM MOLECULAR - E-MAIL: ppgqm3@ufpa.br - Fone: (91) 3201-8292 Copyright© 2023 - Todos os direitos reservados. Política de Privacidade .

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Perfil cientométrico da quimiometria no Brasil 

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Perfil cientométrico da quimiometria no Brasil 

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A new medium for presenting ideas, powered by AI. Beautiful, engaging content with none of the formatting and design work.

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Click2Drug contains a comprehensive list of computer-aided drug design (CADD) software, databases and web services.
These tools are classified according to their application field, trying to cover the whole drug design pipeline.
If you think that an interesting tool is missing in this list, please contact us.

Updated on 4/5/2018. Currently 807 links. Show all links / Hide all links.

Click on the following picture to select tools related to a given activity:

Show all links Hide all links

ZincDatabase, Zinc15Database, ChEMBL, Bingo, JChemforExcel, ChemDiff, ProteinDataBank(PDB), BindingMOAD(MotherOfAllDatabase), PDBbind, TTD, STITCH, SMPDB, ...

ChemDraw, MarvinSketch, ACD/ChemSketch, jsMolEditor, Marvinmoleculeeditorandviewer, Ketcher, UCSFChimera, Pymol, OpenStructure, DaylightSMILES, InChI, TriposMol2, OpenBabel, Corina, Indigo, PoseView, PLiP, Ligplot+, E-Babel, Corinaonlinedemo, ChemicalIdentifierResolver, COSMOS, VEGAWE, PDBHydrogenAddition, DG-AMMOS, ChemMobi, ChemSpotlight, ...

Software

Hyde. Entirely new approach to assess binding affinities and contributions to binding of a complex, with a visual feedback at atomic detail. Hyde shows which regions of a complex contribute favorably and infavorably to the binding. Allows modifying a molecule interactively to optimize a complex and trigger new lead optimization ideas. Hyde is entirely based on physics-principles and has not been trained or calibrated on experimental data. Distributed by BioSolveIT.

X-score. Program for computing the binding affinities of the given ligand molecules to their target protein. X-Score is released to the public for free.

NNScore. Python script for computing binding free energies from PDBQT files of the receptor and the ligand, using a neural network approach. Free and open source. Developed by the McCammon Lab, UCSD.

Web services

. (Formerly DrugScoreONLINE). Web-based user interface for the knowledge-based scoring functions DSX.

BAPPL server. Binding Affinity Prediction of Protein-Ligand (BAPPL) server computes the binding free energy of a non-metallo protein-ligand complex using an all atom energy based empirical scoring function.

BAPPL-Z server. Binding Affinity Prediction of Protein-Ligand complex containing Zinc [ BAPPL-Z ] server computes the binding free energy of a zinc containing metalloprotein-ligand complex using an all atom energy based empirical scoring function.

PreDDICTA. Predict DNA-Drug Interaction strength by Computing ΔTm and Affinity of binding.

PharmaGist. Freely available web server for pharmacophore detection. The download version includes virtual screening capability.

. Computes Ki values from experimentally determined IC₅₀ values for inhibitors of enzymes that obey classic Michaelis-Menten kinetics and of protein-ligand interactions

Databases

CLiBE. Database containing information about Computed Ligand-Receptor Interaction Energy and other attributes such as energy components; ligand classification, functions and properties. Ligand structure is also included. Provided by the BioInformatics and Drug Design group of the National University of Singapore.

Contacts : Vincent.Zoete@sib.swiss or Antoine.Daina@sib.swiss

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Directory of in silico Drug Design tools

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Directory of in silico drug design tools

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Vamos selecionar um entre 4 artigos propostos para elaborarmos o roteiro do 2º Quimcast.

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Selecione um artigo para o Podcast (Quimcast)

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Benzonidazol: Inibindo a Cruzaína de Trypanosoma Cruzi

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Explorando a Dinâmica Molecular do Cloranfenicol e seus Análogos

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Diferenciação Fúngica: Uma Viagem ao Mundo Microscópico

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o efeito neuroprotetor da mangiferina em modelo de AVE

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o efeito neuroprotetor da mangiferina em modelo de AVE

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Repelentes: Uma análise quimiométrica e quimioinformática

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A new medium for presenting ideas, powered by AI. Beautiful, engaging content with none of the formatting and design work.