John Mitchell Group Server - Resources

Major databases developed in our group, including collaborations:

• M-CSA: a database of enzyme reaction mechanisms and catalytic sites, the modern incarnation of MACiE.
• Protein Ligand Database: including binding energies of protein-ligand complexes.
• DLS-100 aqueous solubility dataset.

Software developed in our group:

• PFClust a program for clustering.
• RF-Score a post-dock scoring function for protein-ligand interactions.

Talks:

• John Mitchell's Seminar in Edinburgh: First Principles and Machine Learning Calculations of Aqueous Solubility (3 Oct 18).
• John's IDIR lecture We are Probably not Sims (16 Aug 2018).
• Computers in Chemistry, a general interest lecture (5 Jul 2018).
• Recreating in silico the Natural History of Antibiotic Resistance, an EastBio lecture (25 April 2018).
• Science and Religion Lectures from ID1003: Religious Belief and the Rise of Science and Fine Tuning and the God of the Gaps.
• History of Atomic Theory from ID1004.
• Two lectures on scientific writing from CH4431: Scientific Literature: the Languages and Dialects of Science and Writing a Good Review Article (24 Oct 2018).

Other datasets & documents:

• Kirtay et al. virtual screening datasets
• Kirtay et al. QSAR & Combinatorial Science, 24, 527-536 (2005) datasets: knowledge base, strong binders,weak binders,test set & molecular weight set
• Experimental binding energies of 301 protein-ligand complexes in HTML or .xls format
• Experimental binding energies of 205 protein-ligand complexes in HTML or .xls format
• List of 'real' D-residues in the PDB
• Bitstring definitions for JCICS 41, 1617 (2001)
• Set of 140 alpha helical protein-ligand complexes for JCICS 41, 1617 (2001)
• Lists of PDB codes etc. for BLEEP and SATIS
• List of useful protein & protein / ligand databases online.
• List of EC number to PDB code to CATH code correspondences.