ICM Chemist

Background

ICM Chemist is a standalone suite of programs for chemical drawing and editing, chemical database generation, chemical searching, clustering, and enumeration. ICM Chemist contains the features described below as well as all the tools contained within ICM Browser Pro. For additional chemistry features including a wider set of 3D chemical options, chemical superposition, 3D interactive ligand-receptor editing, and QSAR please see ICM Chemist Pro.

Features

	Chemical Drawing. The ICM Molecular Editor is an easy-to-use chemical sketch pad for fast and accurate chemical drawing. As you sketch you can monitor the drug-like properties of your compound potentially toxic groups. A database of substructure templates and a chemical dictionary is built into the editor. More...
	Chemical Spreadsheets. A rich Environment for the display and manipulation of chemical datasets. More...
	Chemical Search. Search chemical databases using substructure, patterns, fingerprint similarity and exact match. Many customizable search rules and filter types are available. More...
	2D and 3D Pharmacophore Search. Sketch and edit 2D and 3D pharmacophores, search 2D and 3D compound database files, hits are scored and displayed in a chemical spreadsheet. More...
	Calculating Chemical Properties. A wide range of ADME properties can be quickly and accurately calculated on large chemical datasets. This tool enables you to flag chemicals that might have poor ADME-TOX properties before experimental testing. More...
	Multi Parameter OptimizationMulti Parameter Optimzation (MPO) is a method that can be used to derive a score for the relative importance of a number of different chemical properties. You can create your own scores or use the ones built into ICM (e.g. CNS, Lipinski Rules or Quantitative Estimate of DrugLikeness (see https://www.ncbi.nlm.nih.gov/pubmed/22270643). More...
	Structure Activity Relationship Analysis. Generate SAR tables and plots and activity cliff analysis. More...
	Hierarchical Chemical Clustering and Trees. Cluster by Tamimoto distance as well as a variety of other data types. Fully interactive branch reordering and distance changing. Chemical spreadsheet is colored by branch and a representative "center" from each node can be selected. More...
	Generate Stereoisomers and Tautomers. Generate stereoisomers and tautomers in batch mode or interactively from a table, mol or SDF file. Enumerate undefined R/S forms or convert to racemic for chiral forms. More...
	Generate Combinatorial Chemical Libraries. ICM-Chemist contains a large selection of tools for chemical enumeration and decomposition. You can create or modify a Markush structure and enumerate a library on the fly by adding chemical fragments to defined "R-groups". Enumerate by chemical reaction and decompose a database into chemical fragments. More...
	2D Ligand-Receptor Interaction Diaggrams Generate a 2D Interaction Diagram of a ligand with the binding pocket. The image is annotated with hydrogen bonds and interacting residues. The residue interactions surface and proximity are represented by the size of the residue label and distance respectively. Grey parabolas and broken thick lines indicate solvent accessible regions and the ligand is shaded by property. More...
	Store Large Chemical Libraries in Local Optimized Databases. Store millions of compounds in a fully optimized database for fast chemical search and other operations such as unique entry addition and diverse subset selection. Create databases from sdf, csv/tsv, SMILES and chemical spreadsheets, browse databases. More...
	Display Chemical Data in Interactive Plots and Histograms. A wide variety of plotting tools are available including histograms and X-Y scatter plots, 2D,3D, 4D and 5D plotting available, print and export plots as images, selections made in a plot are directly linked to the chemical spreadsheet. More...
	Perform Chemical and Mathematical Functions on a Chemical Spreadheet or Local Database. A wide variety of functions are available for you to manipulate data contained within a chemical spreadsheet or database including calculating chemical properties on the fly, mathematical, arithmetical, transformation and unit conversion... More...
	Chemical File Type Support. Read in and save chemical data in a variety of formats. Import SDF, mol, SMILES, reaction and csv format. Exchange files between ICM-Chemist and ISIS Draw. More...
	Apply QSAR Prediction Models Read in and apply QSAR prediction models built in ICM-Chemist-Pro

Minimum Recommended Hardware Specifications

See the Minimum Recommended Hardware Specifications required to run the ICM-Chemist software.