The FORECASTER Platform

The FORECASTER platform is a graphical interface that integrates our highly specialized drug design and discovery computer programs. All our programs are implemented for complete automation within different workflows.

All the programs that we have developed are included as actions in the customized workflows. New workflows can be designed according to any specific needs by simply adding boxes to the diagram and assigning an action. Then, the workflow newly created becomes available for jobs that are setup by simple clicks and easy manipulation of files.

The FORECASTER Suite is our new standalone interface to the FORECASTER Platform. It contains everything you need to perform docking and more. It includes the highly accurate FITTED docking program, the sites of metabolism prediction IMPACTS, and the accessory programs to work with the proteins and the ligands. This Suite comes with a java-based graphical interface that integrated all the program into intuitive workflows.








The FORECASTER Web Platform runs on a computer (located inside your company) and every user can connect through the company's network using their own computer. The calculations are performed on the computer (normal computer, workstation or server) where the platform is installed. In addition, a local installation on the users own computers may allow them to run calculation from their own desktop/laptop computer.

All the programs can also be executed from a command line and easily integrated within existing corporate workflows (e.g. KNIME).

Product datasheet


The FITTED Program

Flexibility Induced Through Targeted Evolutionary Description

FITTED is based on a genetic algorithm (GA) with an emphasis on speed. This fully automated docking software is unique in that it can deal with both the flexibility of macromolecules and the presence of bridging "displaceable" water molecules.

  • Better accuracy with zinc metalloenzymes (NEW)
  • Displaceable water molecules
  • Explicit water or particle water (NEW) molecules
  • Side-chain protein flexibility
  • Highly predictive scoring function (RankScore 5)
  • Covalent inhibitor docking (Fully automated, Virtual Screening compatible)
  • Hybrid Matching algorithm / Genetic algorithm
  • Pharmacophore oriented docking
  • Validated in pose prediction and virtual screening

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MATCH-UP

Mutating, Aligning and Transforming Coordinates Harmonizing Unidentical Proteins

MATCH-UP is a tool to superpose and make proteins similar.

  • Reads two or more PDB files
  • Performs a sequence alignment to generate superposed proteins
  • Makes proteins similar by mutating and deleting residues
  • Outputs standard pdb files compatible for flexible protein docking with FITTED

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PREPARE

Protein Rotamers Evaluation and Protonation based on Accurate Residue Energy

PREPARE is a tool for automated protein preparation and optimization from pdb files directly to mol2 protein and ligand files.

  • Reads PDB files
  • Identifies residues, ligand, co-factors, metals
  • Adds hydrogens
  • Assigns charges, atom types
  • Evaluates rotamers and various protonation states simultaneously
  • Optimizes water molecule orientation
  • Adds particle water molecules accurately NEW
  • Outputs standard mol2 files

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ProCESS

Protein Conformational Ensemble System Setup

ProCESS is a tool to setup protein files for their use with FITTED.

This program assigns the advanced residue names, advanced hydrogen names, atom types, and charges for the protein. ProCESS creates interaction sites within the active site cavity. The hydrogen bond donor (HBD), acceptor (HBA) and hydrophobic (HYD) interaction sites are created by locating spheres complementary to the properties of the binding site residues. These interaction sites are used by FITTED for the matching algorithm and the scoring (match score).

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SMART

Small Molecule Atomtyping and Rotatable Torsion assignment

SMART is a tool to setup ligand files for their use with FITTED.

This program automatically identifies and labels the rotatable bonds of the ligands and assigns AMBER atom types. SMART is also used to identify functional groups and assigning descriptors to be used by the REDUCE program.

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CONVERT

Conformational Optimization of Necessary Virtual Enantiomers, Rotamers and Tautomers

CONVERT is a 2D to 3D small molecules converter. This program:

  1. defines the hybridization states for each atoms of this molecule on the basis of the provided bond orders;
  2. estimates the nitrogen pKa's on the basis of hybridization and aromaticity;
  3. identifies possible tautomers (e.g., imidazole rings) or stereoisomers (including ammonium nitrogens);
  4. creates out-of-plane perturbation at all stereogenic centers;
  5. adds hydrogen atoms;
  6. optimizes the bond lengths, angles, and torsions on the basis of geometric rules and force field parameters;
  7. carries out a conjugate gradient energy-minimization using molecular mechanics;
  8. outputs all of the tautomers/isomers in a multi-mol2 file.

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RESHAPES

Rational Exploration and Scaffold Hopping by Automated Pharmacophore Extraction and Search

RESHAPES is a tool for 3D pharmacophore search.

Based on a series of known active compounds, the program will automatically generate 3 point pharmacophores and perform a conformational sampling of a library to identify new potential active molecules. New scaffolds can easily be discovered.

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SELECT

Selection and Extraction of Libraries Employing Clustering Techniques

SELECT is a tool for library manipulation.

This program creates subset of libraries by diversity or similarity using clustering techniques. It can perform clustering of a large database to extract representative molecules based on similarity and conversely, recover all similar molecules within a database that based on a hit compound.

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REDUCE

Recognition and Elimination by Descriptors of Undesired Chemical Entities

REDUCE is a tool for filtering libraries.

This program filters compounds from libraries using descriptors and functional groups.

  • Exclude, Essential or Optional modes for functional groups
  • Molecular weight
  • Number of rotatable bonds
  • Lipinski's Rules
  • ClogP, etc...

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REACT2D

Rapid Enumeration by Automated Combinatorial Tool

REACT2D is a tool for in silico combinatorial chemistry.

This program creates library of molecules by combining fragment libraries based on a user-defined chemical reaction. It can also perform an enumeration from generic attachment points on the fragments. The program will automatically identify compatible chemicals within a catalogue database and combine them according to the defined chemistry or transformation.

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FIndERS

Filtering, Indexing, and Evaluation of Reaction Substructures

FIndERS is a program to search substructures from large databases of chemicals.

This tool allows searching for substructures of chemical motifs within a database or catalog of 2D or 3D chemicals. The database format is a normal sdf file without any preparation. The search options feature the possibility to use generic groups (eg, R, Ar groups). Used in combination with our combinatorial chemistry program REACT2D, it allows to filter compatible chemical structure to be used. Used alone, it allows to search exact structures or substructures from a corporate or public plain sdf file.

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IMPACTS

In-silico Metabolism Prediction by Activated Cytochromes and Transition States

IMPACTS is a tool for the prediction of sites of metabolism by cytochromes P450.

This program combines docking to metabolic enzymes, transition state modeling, and rule-based substrate reactivity prediction to predict the site of metabolism (SoM) of xenobiotics. It predicts the most likely site(s) of reaction and transition state (TS) structures of small molecules when reacting with the CYP heme as the activated iron-oxygen species. It uses a significantly modified version of our FITTED docking program to predict CYP-mediated metabolism of small molecules.

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ACE

Asymmetric Catalyst Evaluation

ACE is a tool to predict the stereochemical outcome of reactions.

This program models the transition state (TS) as a linear combination of reactants and products as defined by the Hammond postulate. ACE creates the TSs from reactants and products and carries out a conformational analysis using a genetic algorithm derived from our docking program FITTED.

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