| Discovery Studio |
Accelrys Inc. |
Biopolymer: building and editing macromolecular structures Catalyst: pharmacophore generation CHARMM: molecular dynamics LigandFit: shape-based docking LibDock: feature-based docking LUDI: de novo design Modeller: homology modeling Quantitative structure–activity relationship (QSAR): QSAR modeling TOPKAT: ADME/T prediction VAMP: semiempirical QM program ZDOCK and RDOCK: protein–protein docking
|
[241] |
| ICM |
Molsoft LLC |
ICM Browser Pro: molecular graphics and visualization ICM Homology: homology modeling ICM Pro: small-molecule docking, protein–protein docking, protein structure prediction ICM Chemist: display and manipulation of chemical datasets, chemical searching, pharmacophore searching, display chemical data, QSAR prediction ICM VLS: virtual screening
|
[242] |
| LeadIT |
BioSolveIT GmbH |
FlexX: ligand docking FlexX-Pharm: pharmacophore type constraint docking FlexX-Ensemble: flexible receptor docking FlexS: 3D alignment of small molecules FTrees: similarity search CoLibri: creation, management and manipulation of ligand fragments ReCore: novel scaffold hopping in the binding site FlexNovo: fragment-based design of compounds
|
[243] |
| MOE |
Chemical Computing Group |
Structure-based design: scaffold replacement; ligand-receptor docking; multifragment search; LigX: ligand optimization in pocket Pharmacophore discovery Chemoinformatics and (high-throughput screening) QSAR Protein and antibody modeling: homology modeling and macromolecular simulation Molecular modeling and simulations: conformation generation, analysis, and clustering
|
[244] |
| OpenEye†
|
OpenEye Scientific Software Inc. |
BROOD: bioisosteric replacements search EON: electrostatics comparison FILTER: molecular filtering and selection application FRED: ligand docking and scoring OMEGA: generation of 3D conformer ensembles QUACPAC: tautomer/protomer enumeration ROCS: shape (and chemistry) similar search SZYBKI: structure optimization in situ with MMFF94 VIDA: graphical interface for visualization
|
[245] |
| Schrödinger |
Schrödinger Inc. |
Canvas: chemoinformatics CombiGlide: combinatorial technology ConfGen: bioactive conformation generation Core Hopping: novel scaffolds discovery Desmond: molecular dynamics Epik: fast pKa and tautomer prediction Glide: docking and scoring Impact: molecular mechanics and dynamics Jaguar: quantum mechanics Konstanz Information Miner extensions: workflow/pipelining Liaison: relative binding affinity prediction LigPrep: 3D structure generation MacroModel: a general purpose, force field-based molecular modeling program MOPAC: semiempirical quantum chemistry MCPRO+: Monte Carlo simulations Phase: pharmacophore modeling Prime: homology modeling PrimeX: protein crystal structure refinement QikProp: ADME/T prediction QSite: quantum mechanics/molecular mechanics SiteMap: protein binding site identification and analysis Strike: QSAR, statistical modeling
|
[246] |
| SYBYL |
Tripos Inc. |
Biopolymer: predict and build macromolecular 3D structure CombiLibMaker: generate virtual combinatorial libraries Concord: 3D structure generation Confort: conformers generation DISCOtech: pharmacophore model building Distill: determine and visualize structure–activity relationships DiverseSolutions: design, compare, or select compound libraries GALAHAD: pharmacophoric perception and molecular alignments GASP: pharmacophore hypotheses building Legion: construct virtual combinatorial libraries RACHEL: optimization of lead compounds Selector: characterize and sample compound libraries Surflex-Dock: docking and virtual screening Tuplets: pharmacophore-based virtual screening without a 3D model UNITY: 3D database searching
|
[247] |
