Tuesday, 31 August 2021
giribio/torchdrug
A powerful and flexible machine learning platform for drug discovery https://ift.tt/3jyQzYc giribio August 31, 2021 at 11:22PM
giribio/VMDscripts
VMD Tcl language scripts of molecular dynamics modeling, analyzing, and visualization. https://ift.tt/38taBNF giribio August 31, 2021 at 11:18PM
giribio/alphafold
Open source code for AlphaFold. https://ift.tt/3kAPpee giribio August 31, 2021 at 11:16PM
giribio/ML-Models-Comparion-Indian-Liver-Data-Set
Comparison of ML Models with ILPD (Indian Liver Patient Dataset) Data Set which contains 10 variables that are age, gender, total Bilirubin, direct Bilirubin, total proteins, albumin, A/G ratio, SGPT, SGOT and Alkphos. https://ift.tt/38y4OpS giribio August 31, 2021 at 11:15PM
Thursday, 26 August 2021
giribio/PyRMD
AI-powered Virtual Screening https://ift.tt/38kQC3q giribio August 26, 2021 at 06:40PM
Sunday, 15 August 2021
Key Research Articles
Do you want to run Molecular Dynamics via a web browser? Run MD simulation in @GoogleColab using #NAMD GPU Colab Link: https://t.co/Zde7xBVYBj Video demo: https://t.co/8n68d9hnHT For learning purposes only! @ChemistryUIUC #HappyLearning #CompChem #CADD #MD #simulation https://t.co/Kge6CjrPXs
Key Research Articles
Do you want to run Molecular Dynamics via a web browser? Run MD simulation in @GoogleColab using #NAMD GPU Colab Link: https://t.co/Zde7xBVYBj Video demo: https://t.co/8n68d9hnHT For learning purposes only! @ChemistryUIUC #HappyLearning #CompChem #CADD #MD #simulation https://t.co/Kge6CjrPXs
Key Research Articles
Do you want to run Molecular Dynamics via a web browser? Run MD simulation in @GoogleColab using #NAMD GPU Colab Link: https://t.co/Zde7xBVYBj Video demo: https://t.co/8n68d9hnHT For learning purposes only! @ChemistryUIUC #HappyLearning #CompChem #CADD #MD #simulation https://t.co/Kge6CjrPXs
Thursday, 12 August 2021
Key Research Articles
Have you tried lead optimization of hit molecules from properties or from QSAR prediction simulators? The Bioconcentration Factor model was generated using Random Forest with 779 compounds and 9 molecular descriptors are optimized. #QSAR #Deploy #CADD #drugdiscovery #MedChem https://t.co/hxf0pstNvZ
Wednesday, 11 August 2021
Key Research Articles
Do we deploy/apply the QSAR models generated? We publish models with reliability, reproducibility, & great predictive ability. But could others make use of our published model? Until unless the model is deployed no one could use it in a real case. So good to deploy & publish! https://t.co/D0Apv7zH9D
Wednesday, 4 August 2021
Key Research Articles
Which 3D chemical structures are used for 3D QSAR modelling? when 3D mol. descriptors are generated from; 1. SMILES > 2D > 3D using MM/AM1/PM6 2. Docked bioactive poses (if protein structures available) 3. Pharmacophore screened conformer Ref: https://t.co/IMiVF7mi3B #QSAR #SAR https://t.co/pLRHLo6WGc
Key Research Articles
Which 3D chemical structures are used for 3D QSAR modelling? when 3D mol. descriptors are generated from; 1. SMILES > 2D > 3D using MM/AM1/PM6 2. Docked bioactive poses (if protein structures available) 3. Pharmacophore screened conformer Ref: https://t.co/IMiVF7mi3B #QSAR #SAR https://t.co/pLRHLo6WGc
Tuesday, 3 August 2021
Key Research Articles
How do you validate a QSAR model prediction? e.g. for the predicted property/activity from a deployed model how do we justify the predicted values are reliable or not for our compounds? #QSAR: I am powerful but be cautious!😎 Correlation ≠ Causation #AI #ML #Statistics #SAR https://t.co/vldj6LlPbc
Sunday, 1 August 2021
giribio/R-tips
A repository of R usage tips for data cleaning, data mining, data visualisation, statistical inference and machine learning. https://ift.tt/3if3j5G giribio August 1, 2021 at 12:23PM
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