In response to the continual increase in the number of new potential therapeutic targets, new and efficient techniques in screening these targets for small molecule inhibitors are a must. The low hit rate observed with the expensive experimental screening of large combinatorial libraries (HTS) has contributed proportionally less in the identification of novel leads compared with traditional rational or semi-rational design and synthesis. This weakness of conventional methods has lead to the development of computational tools to virtually screen libraries of compounds. A method of interest in the field of virtual screening is molecular docking. Even though molecular docking has potential to guide the researcher to find new drug leads all docking methods still treat the ligand-protein binding as partially rigid.
We have developed a platform - FORECASTER - that includes our unique and highly accurate programs for drug discovery and process chemistry:
1. FITTED, a docking program 2. PREPARE, PROCESS and SMART, programs that can prepare protein and ligand files automatically 3. SELECT, a program that computes compound similarity, extracts focused highly diverse libraries of identifies analogues 4. FILTER, a program that filters using descriptors and functionnal groups 5. REACTOR, a program that performs combinatorial chemistry in silico from user-defined chemical schemes 6. ACE, a program that predicts the stereochemical outcome of reactions
All the programs are integrated in our new web-based graphical interface that allows complete automation of the different workflows.
All the programs that we have developped 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. This application run as a server and every client can connect through the network using their own computer. The calculation are performed on the server. Also, a local installation can allow a user to run the calculation from his own computer. In addition, the jobs can be uploaded to a cluster and calculations are performed by excution of the provided script.
FORECASTER Platform 
