DStratico

[DStratico @StraticoD]

Hey
@LatinXChem
A Novel Way to Discover New Steroidal Acetylcholinesterase Inhibitors Combining Data Science and Molecular Modelling
#DrugDiscovery #Acetylcholinesterase #steroids #LXChemBio #BIO057

[DStratico @StraticoD]

Hey
@LatinXChem
A Novel Way to Discover New Steroidal Acetylcholinesterase Inhibitors Combining Data Science and Molecular Modelling
#DrugDiscovery #Acetylcholinesterase #steroids #LXChemBio #BIO057 #LatinXChem2021

[DStratico @StraticoD]

@JRamirezLab Thanks!

[DStratico @StraticoD]

@FabienPlisson @LatinXChem Thanks!, in the papers below the authors of the online predictor explain how it was made and what features are taken into consideration.
https://t.co/vEPGaVLNzU
https://t.co/WikueuPAC2

[DStratico @StraticoD]

Hey
@LatinXChem
A Novel Way to Discover New Steroidal Acetylcholinesterase Inhibitors Combining Data Science and Molecular Modelling
#DrugDiscovery #Acetylcholinesterase #steroids #LXChemBio #BIO057

[DStratico @StraticoD]

@difacquim @LatinXChem 2) Cheminformatics is a new discipline that includes data science applied to chemistry and molecular modeling. Here is a scheme that visualizes this.
From: DOI: 10.1002/minf.202000171

[DStratico @StraticoD]

@difacquim @LatinXChem Thanks!, 1) The sequence of steps used applied to the search for acetylcholynesterase inhibitors is the novelty.

[DStratico @StraticoD]

Hey
@LatinXChem
A Novel Way to Discover New Steroidal Acetylcholinesterase Inhibitors Combining Data Science and Molecular Modelling
#DrugDiscovery #Acetylcholinesterase #steroids #LXChemBio #BIO057 #LatinXChem2021

[DStratico @StraticoD]

@LatinXChem #LatinXChem

[Liliana Miranda @Lilianams99]

Hi @LatinXChem,
Here Poster #Comp141: “Principal Component Analysis of agrochemical fungicides as strategy for molecular target selection”
#LatinXChem #LXChemComp #PCA #Fungicides #MolecularTarget #FRAC

[DStratico @StraticoD]

https://t.co/PqmsvqUIEJ

[DStratico @StraticoD]

Hola @LatinXChem aca va:
"El Modelado Molecular y la Ciencia de Datos se Encuentran: Estrategias para el descubrimiento de Nuevos Inhibidores de Acetilcolinesterasa"
#LatinXChemBio #BIO066 #Acetilcholinesterase #Drugdiscovery #VirtualScrening #Alzheimer

[DStratico @StraticoD]

@armaquim @LatinXChem Hola, Gracias!

[DStratico @StraticoD]

Hola @LatinXChem aca va:
"El Modelado Molecular y la Ciencia de Datos se Encuentran: Estrategias para el descubrimiento de Nuevos Inhibidores de Acetilcolinesterasa"
#LatinXChemBio #BIO066 #Acetilcholinesterase #Drugdiscovery #VirtualScrening #Alzheimer

[Armando HG 🍉🌎 @armaquim]

@StraticoD @LatinXChem Muy interesante estudio. Sigue con la idea de conjuntar mas algoritmos de ML para proponer candidatos con propiedades mejoradas.

[DStratico @StraticoD]

@AdrianoAndrico @LatinXChem In the lasts steps, we will take into account the results of the Molecular Dinamics and the synthetic feasibility of the compounds

[DStratico @StraticoD]

@AdrianoAndrico @LatinXChem The main purpose is to discover a new drug to treat Alzheimer disease sympthoms .

[DStratico @StraticoD]

👆👆👆
Como encontrar nuevos inhibidores? Que hacer cuando el docking no alcanza? Se puede complementar la ciencia de datos y el modelado molecular en el descubrimiento de drogas?

[DStratico @StraticoD]

👆👆👆
#Acetilcolina #Acetilcolinesterasa #VirtualLibrary #QuimicaComputacional #DataScience #Ugi #Acetilcolina #Cheminformatics #QuimicaMedicinal #Inhibidores
#Screening #ModeladoMolecular
Take a look to the Acetilcholinesterase, a gorge-eus enzyme!

[DStratico @StraticoD]

Hi @LatinXChem ! I am Dante Stratico, biology student at @Exactas_UBA 🇦🇷. I use a combination of Data Science and Molecular Modelling to look for new Acetylcholinesterase Inhibitors. #LatinXChemBio #drugdiscovery