Table 4.
Commonly used pharmacophore modeling programs.
Name | Developed by | Incorporated into software package | Methods | Drug design applications | Ref. |
---|---|---|---|---|---|
Catalyst | Accelrys Inc. | Discovery Studio | Ligand based, includes the two methods HipHop and HypoGen for pharmacophore perception Produces conformers using pre-enumerating method by the Poling algorithm Uses feature-based method to align molecules |
Acetylcholinesterase inhibitors σ1 receptor ligands Tubulin inhibitors |
[50] [51] [130] |
DISCOtech | Tripos Inc. | SYBYL | Ligand based Produces conformers using pre-enumerating method by Concord and Confort Uses Bron–Kerbosh clique- detection algorithm to align molecules |
Glycogen synthase kinase inhibitors SGLT2 inhibitors Ligands of AT2 |
[128] [131] [132] |
LigandScout | Inte:Ligand† | Structure based Pharmacophoric feature points-based pattern- matching alignment algorithm | 11 β-HSD1 inhibitors Pim1 inhibitors HIV-1 transcriptase inhibitors |
[133] [134] [135] |
|
MOE | Chemical Computing Group | MOE | Ligand based Produces conformers using pre-enumerating method by various methods ranging from molecular dynamics to stochastic methods and systematic search Uses property-based algorithm to align molecules |
Antitubercular agents Reversal agents Antimalarial agents |
[136] [137] [138] |
PHASE | Schrödinger, Inc. | Schrödinger | Ligand based Produces conformers using pre-enumerating method by ConfGen Uses feature-based algorithm to align molecules |
Inhibitors of dengue virus methyltransferase Selective MDR1 agents γ-aminobutyric acid G1 receptor ρ1 antagonists |
[119] [139] [140] |
See [250].