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

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

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

giribio/FEPrepare

https://ift.tt/3Bq6DTk giribio July 18, 2021 at 09:58AM

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

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

giribio/mscreen

https://ift.tt/3r0IOg5 giribio July 11, 2021 at 06:04PM

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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

Happening!!! https://t.co/t0HMGnJfFl https://t.co/DZP1na96WW

Key Research Articles

Happening!!! https://t.co/t0HMGnJfFl https://t.co/DZP1na96WW

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

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

Key Research Articles

#expectactives Happy 20th Anniversary @biosolveit https://t.co/o1AeV99W3W

Key Research Articles

How do you use Molecular Docking 3D info (clefts, interactions, clashes, torsions, unoccupied spaces, ligand atom contributions) for validating bioactive conformations & ideation for analogues or derivatives? (NOT JUST considering dock score & binding energy) #CADD #CompChem https://t.co/t9xu9kC8kH

giribio/Bioinformatics

Bioinformatics Learning https://ift.tt/3jAftHI giribio July 1, 2021 at 10:59PM

giribio/ISCB20.08

Python for Bioinformatics https://ift.tt/3jGVVRE giribio July 1, 2021 at 10:58PM

Key Research Articles

Do you use Multi-Parameter Optimisation techniques in your Drug Discovery projects? #MPO: Identifying high-quality compounds/lead molecules with a balance of properties. Ref1: https://t.co/AKgNqLPCCr Ref2: https://t.co/P5H49lEYGk #DrugDiscovery #CompChem #MedChem #Chemistry https://t.co/8hMaRHgrqC

Key Research Articles

Do you use Multi-Parameter Optimisation techniques in your Drug Discovery projects? #MPO: Identifying high-quality compounds/lead molecules with a balance of properties. Ref1: https://t.co/AKgNqLPCCr Ref2: https://t.co/P5H49lEYGk #DrugDiscovery #CompChem #MedChem #Chemistry https://t.co/8hMaRHgrqC

Key Research Articles

Do you use Multi-Parameter Optimisation techniques in your Drug Discovery projects? #MPO: Identifying high-quality compounds/lead molecules with a balance of properties. Ref1: https://t.co/AKgNqLPCCr Ref2: https://t.co/P5H49lEYGk #DrugDiscovery #CompChem #MedChem #Chemistry https://t.co/8hMaRHgrqC