Trends #research #drugdiscovery #compchem #science #Pharma https://t.co/4V3IZ7Funz
Tuesday, 21 December 2021
Wednesday, 15 December 2021
Key Research Articles
Should try this for 3D protein structure exploration, protein-ligand interactions and their analysis... https://t.co/qtqxxVJpRT
Tuesday, 14 December 2021
Sunday, 12 December 2021
Monday, 29 November 2021
Sunday, 28 November 2021
Key Research Articles
Well said "Don't get carried away by potency when selecting hits & leaving the kinase flatlands opens the door to exquisite" #drugdiscovery #compchem #medchem #cadd https://t.co/8ZTAKyJm5d
Saturday, 27 November 2021
Key Research Articles
Great opportunity to network with #KNIME users which includes me 🙂 https://t.co/IQYF81O1Zp
Wednesday, 24 November 2021
Key Research Articles
RT @adif_India: We're thrilled to welcome @giribio as an alliance member at @adif_India. ADIF is an alliance for transforming India into one of the best startup ecosystems in the world. Join the alliance: https://t.co/LsmI0kMnYk https://t.co/5sXvKHYXYt
Tuesday, 23 November 2021
giribio/DockQ
DockQ is a single continuous quality measure for protein docked models based on the CAPRI evaluation protocol https://ift.tt/3HNiYnv giribio November 23, 2021 at 05:17PM
Key Research Articles
Target validation is a crucial process in #DrugDiscovery including druggability & mechanism. Identify targets wisely, validate & invalidate the targets before choosing them for computational studies! Listen to Dr. Christophe Bodenreider at https://t.co/0Xs7djOjJL #CompChem
Monday, 22 November 2021
Key Research Articles
I am happy that I am on the right track with the transfer of knowledge to all #MedChem #CompChem #DrugDiscovery and #CADD researchers while delivering talk on #SeeSAR (@biosolveit) & #StarDrop (@Optibrium ) Selectivity & Mechanistic driven drug discovery https://t.co/WKedoECMqt
Friday, 19 November 2021
Thursday, 4 November 2021
Key Research Articles
Happening now! #KNIME #DataTalks #ML #AI #DrugDiscovery #LifeSciences https://t.co/4G3lSSRaJb
Tuesday, 26 October 2021
Visualisation Tools in Drug Discovery & Drug Design
Visualisation techniques are used in the area of small molecules, drug molecules, protein and to understand complex functions and interaction points to infer the mechanisms. https://youtu.be/pj0DJArwUpw October 26, 2021 at 05:00AM
Wednesday, 6 October 2021
Friday, 1 October 2021
Key Research Articles
As agreed, I uploaded #KNIME workflows to cater #cheminformatics #compchem #QSAR & #ML techniques. Most of the workflows are public, will try to upload tutorial videos with explanations! @knime Hub: https://t.co/byTdzUR7wC Enjoy automation in #CADD with @giribio & @NyroIndia https://t.co/bWNQIhNoCQ
Key Research Articles
As agreed, I uploaded #KNIME workflows to cater #cheminformatics #compchem #QSAR & #ML techniques. Most of the workflows are public, will try to upload tutorial videos with explanations! @knime Hub: https://t.co/byTdzUR7wC Enjoy automation in #CADD with @giribio & @NyroIndia https://t.co/bWNQIhNoCQ
Thursday, 30 September 2021
Key Research Articles
How about homology modelling of protein using @salilab_ucsf's MODELLER in @ProjectJupyter notebook? Alpha ver. of Notebook: https://t.co/FQoWtmj9cQ More notebooks will be updated soon! Feel free to contribute more!🤝 #Bioinformatics #proteomics #protein #MODELLER https://t.co/32KT49Yqxf
Key Research Articles
How about homology modelling of protein using @salilab_ucsf's MODELLER in @ProjectJupyter notebook? Alpha ver. of Notebook: https://t.co/FQoWtmj9cQ More notebooks will be updated soon! Feel free to contribute more!🤝 #Bioinformatics #proteomics #protein #MODELLER https://t.co/32KT49Yqxf
Key Research Articles
Great talks! Got to know facts of #datascience implementations in #business & #industries Thanks, @knime for the #DataTalks #ML #AI @NyroIndia https://t.co/XOVSSxb5XI
Sunday, 26 September 2021
Key Research Articles
Nearly 138M elderly persons in India in 2021, including 67M men & 71M women. Projected to have risen by 32.7% between 2011 to 2021, even the general population rose by 12.4%. Report by @GoIStats - Elderly In India 2021 @NyroIndia #LONGEVITY #India Ref: https://t.co/2CBcvEHUrk https://t.co/so9HOeenyr
Key Research Articles
Nearly 138M elderly persons in India in 2021, including 67M men & 71M women. Projected to have risen by 32.7% between 2011 to 2021, even the general population rose by 12.4%. Report by @GoIStats - Elderly In India 2021 @NyroIndia #LONGEVITY #India Ref: https://t.co/2CBcvEHUrk https://t.co/so9HOeenyr
Saturday, 25 September 2021
Key Research Articles
Over 319 million elderly population expected by 2050, threefold the number identified by the Census in 2011, according to the #LASI Hope we will have some updated policies and programmes in India for #Longevity! Ref: https://t.co/FgTUxCitsg @NyroIndia #Aging #AtmaNirbharBharat https://t.co/Uy4xZCFv0J
Key Research Articles
Over 319 million elderly population expected by 2050, threefold the number identified by the Census in 2011, according to the #LASI Hope we will have some updated policies and programmes in India for #Longevity! Ref: https://t.co/FgTUxCitsg @NyroIndia #Aging #AtmaNirbharBharat https://t.co/Uy4xZCFv0J
Friday, 24 September 2021
Key Research Articles
#NoCode Learn #ML and model deployment using #KNIME Register soon for October 6th Learnathon! https://t.co/zDRpuixG0S
Key Research Articles
An interesting article on Indian #Longevity was published in 1972. How about an updated one! I am looking forward to a follow-up article! Pls let me know if researchers are interested in #Aging Biology, #AntiAging & its #DrugDiscovery @NyroIndia Ref: https://t.co/xgBcjjBuDR https://t.co/GtwFE8UXpc
Key Research Articles
An interesting article on Indian #Longevity was published in 1972. How about an updated one! I am looking forward to a follow-up article! Pls let me know if researchers are interested in #Aging Biology, #AntiAging & its #DrugDiscovery @NyroIndia Ref: https://t.co/xgBcjjBuDR https://t.co/GtwFE8UXpc
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
Tuesday, 20 July 2021
Key Research Articles
Pull SMILES, inchi_key & other data from #ChEMBL using ChEMBLID or others within @KNIME & save-as table (CSV/SDF/SMILES, etc) Similar workflows are available for PubChem, BindingDB, etc. Workflow at @github : https://t.co/nHjGOWde8i #Cheminformatics #Database #drugdiscovery https://t.co/Q8zoyKXbTp
Key Research Articles
Pull SMILES, inchi_key & other data from #ChEMBL using ChEMBLID or others within @KNIME & save-as table (CSV/SDF/SMILES, etc) Similar workflows are available for PubChem, BindingDB, etc. Workflow at @github : https://t.co/nHjGOWde8i #Cheminformatics #Database #drugdiscovery https://t.co/Q8zoyKXbTp
Monday, 19 July 2021
Key Research Articles
Do you report conservation of selectivity or specificity in mol. docking studies? I used a search algorithm to find proteins from PDB with similar binding sites of 1DWD Super-imposed image of selected proteins - binding site AA in stick rep. #CADD #SBDD #DrugDiscovery #CompChem https://t.co/iSCwG9mjl8
giribio/chembl_webresource_client
Official Python client for accessing ChEMBL API. https://ift.tt/2UUd7sI giribio July 19, 2021 at 10:33PM
Key Research Articles
Do you remember when you joined Twitter? #MyTwitterAnniversary https://t.co/m12DM7n1X6
Sunday, 18 July 2021
Key Research Articles
Strategy to identify key AAs in the binding pocket/site for mol. docking? A. Based on the predictions from pocket prediction tools. B. Identify (DB/BI) the key (catalytic, motif, functional sites) amino acids. C. Based on lit. (exp.) data. D. All the above (really?) #SBDD #CADD https://t.co/fjVDeBuPHL
Tuesday, 13 July 2021
Key Research Articles
Overview of strategies & progress (2014) in using #ML methods for #drugdiscovery & the potential of #ADME model development tools. ML used in screening libraries of the diverse set, “noisy” & high-dimensional data Ref: https://t.co/h4rbcfSBd3 #ML #QSAR #QSPR #Research #ANN #SVM https://t.co/Zca5MWzqmU
Key Research Articles
Overview of strategies & progress (2014) in using #ML methods for #drugdiscovery & the potential of #ADME model development tools. ML used in screening libraries of the diverse set, “noisy” & high-dimensional data Ref: https://t.co/h4rbcfSBd3 #ML #QSAR #QSPR #Research #ANN #SVM https://t.co/Zca5MWzqmU
Monday, 12 July 2021
Key Research Articles
Let us discuss collaborative efforts! How many collaborators in your #drugdiscovery projects? Collaborative research helps to develop skills, share resources, exchange ideas & many more... #research #collaborate #exchange #science #ideas #OpenScience https://t.co/wszaKGWcep
Sunday, 11 July 2021
Wednesday, 7 July 2021
Key Research Articles
I think we should extensively use #Blockchain technology in science, chemistry & #drugdiscovery at the academics and government labs other than CROs & Pharma https://t.co/qHaPuDPsLv #ELN #LIMS #Vault #IP #Collaboration #IoT #Chemistry #DB https://t.co/al4fH4fI91
Key Research Articles
I think we should extensively use #Blockchain technology in science, chemistry & #drugdiscovery at the academics and government labs other than CROs & Pharma https://t.co/qHaPuDPsLv #ELN #LIMS #Vault #IP #Collaboration #IoT #Chemistry #DB https://t.co/al4fH4fI91
Key Research Articles
Do you calibrate or validate your docking protocol (with any software) using RMSD evaluation (measure the quality of reproduction of a known bioactive conformation) or (docked conformation vs cocrystal conformation)? #RMSD #Docking #CADD #CompChem #Validation #DrugDesign https://t.co/QHKsrr3I8g
Tuesday, 6 July 2021
Key Research Articles
See you all tomorrow at the #KNIMEDataTalks around 2:30PM IST Register for free at https://t.co/5qaPRmNAs3 #AI #ML #DataScience #BigData #DataAnalytics #CompChem #Bioinformatics #Data https://t.co/AFcHmYAYOL https://t.co/b6qqHkHM1I
Key Research Articles
See you all tomorrow at the #KNIMEDataTalks around 2:30PM IST Register for free at https://t.co/5qaPRmNAs3 #AI #ML #DataScience #BigData #DataAnalytics #CompChem #Bioinformatics #Data https://t.co/AFcHmYAYOL https://t.co/b6qqHkHM1I
Key Research Articles
See you all tomorrow at the #KNIMEDataTalks around 2:30PM IST Register for free at https://t.co/5qaPRmNAs3 #AI #ML #DataScience #BigData #DataAnalytics #CompChem #Bioinformatics #Data https://t.co/AFcHmYAYOL https://t.co/b6qqHkHM1I
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