AI/Robot will be good partner of human! #AI #memo #journal

Today I read exciting article which is reported by Leroy Cronin’s group. The title is ‘Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments‘! https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00304 And the article was published Feb 2019 to ChemRxiv at first. The article describes about experimental optimization for inorganic chemistry, not drug discovery. But IContinue reading “AI/Robot will be good partner of human! #AI #memo #journal”

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Current version Openforcefield supports rdkit #RDKit #Openforcefield #chemoinformatics

I posted about openforcefield(OpenFF) before. You know, old version of openff supports only OpenEyeTK but current version supports RDKit too. It is worth to know that we can use openff with open source tool kit. I really appreciate developer’s work! It is great. Today I use the package and ipymol which can control pymol inContinue reading “Current version Openforcefield supports rdkit #RDKit #Openforcefield #chemoinformatics”

psikit updates #psi4 #RDKit

Recently @fmkz___ san updated psikit and uploaded nice example code. URL is below.https://github.com/Mishima-syk/psikit/blob/master/examples/Rendering_Orbital_in_PyMol/Visualize_MO_in_PyMol.ipynbIt is very nice example to MO rendering in pymol. I implemented cube file generator for molecular orbital rendering before. But the code has a bug and not user convenient… So I fix the bug and added new function which can communicate pymolContinue reading “psikit updates #psi4 #RDKit”

Comparison of rdChemReactions and EditableMol #RDKit #chemoinformatics

In this year I moved from MedChem team to CompChem team. And now I need to learn SBDD. Today I struggled mol object that has 3D information. I would like to replace hydrogen which attached aromatic carbon to some atoms. I thought it is easy if I use rdChemReactions method. But I found that itContinue reading “Comparison of rdChemReactions and EditableMol #RDKit #chemoinformatics”

T-shaped skill, diversity is needed for innovation

Recently automation of chemistry at pharma is attracting area because of pharma would like to improve productivity I think. Today I read interesting letter in ACS med chem lett. URL is below. https://pubs.acs.org/doi/10.1021/acsmedchemlett.9b00096 The article describes the approach of AbbVie. When I was fresh man, combinatorial chemistry is major for library production and there wereContinue reading “T-shaped skill, diversity is needed for innovation”