{"id":824,"date":"2024-03-18T12:02:11","date_gmt":"2024-03-18T09:02:11","guid":{"rendered":"https:\/\/www.kibs.co.ke\/wp\/?page_id=824"},"modified":"2026-07-21T12:35:07","modified_gmt":"2026-07-21T09:35:07","slug":"computer-aided-drug-design-course","status":"publish","type":"page","link":"https:\/\/www.kibs.co.ke\/research\/computer-aided-drug-design-course\/","title":{"rendered":"Computer-Aided Drug Design Course"},"content":{"rendered":"\n
\n
\n\n
\n
\n\n\n\nIn this intensive training, participants will learn the science involved in disease target identification, virtual screening techniques, in-silico generation of ligands, protein optimization & energy minimization, molecular docking, creation of Grid Parameter & Dock Parameter files, running the Docking Algorithm, pharmacophore modeling, and drug repurposing. They will also learn how to select potent inhibitors on the basis of binding energies and Lipinski \u2019s Rule of 5, how to look for H-bonds between ligands and active sites of protein residues as well as aspects of drug Likeness, ADME & Toxicity. Practical hands-on training will encompass training on the use of KenClust, software such as MarvinSketch, UCSF Chimera, AutoDock Tools, Ligand Scout, Rosetta, Open Babel, and SPDV among others. Additional training will include pharmacophore modelling and use of AI tools such as AlphaFold to predict 3D Structure and generative AI for drug discovery. Lab work will include bacterial culture, antimicrobial susceptibility testing, and genotoxicity testing.


At the end of this course, the participant will be able to:\n\n\n\n
\"Computer-aided<\/figure>\n\n\n\n\nUnderstand the science of rational drug discovery and design\n\n\n\nDiscover or create drug leads and modify existing drugs\n\n\n\nTest the safety and efficacy of drugs\n\n\n\nUse AI Tools to model or discover drugs\n\n\n\nSynthesize the drug leads and test the effect of the drug lead on selected laboratory animals\n\n\n\nCultivate bacteria, prepare antimicrobial discs, assess sensitivity to the drugs and perform genotoxic assays\n\n\n\nPerform biochemistry assays to determine the biochemical effects of the drug\n\n\n\nPerform hematology assays to determine the biochemical effects of the drug\n\n\n\nBecome an expert in CADD\n\n\n\n\n\n\n\n\nUsing the most powerful software, you will gain the latest skills in computer-aided drug design.\n\n\n\n\nWeb Resources \u2013 NCBI, SILVA Database\n\n\n\nSoftware \u2013\n\n\n\nComputing environment \u2013 Linux computing using KENCLUST\n\n\n\nSoftware add-ons for the participant \u2013 Required \u2013 PUTTY, WinSCP. Optional \u2013 R, XMING, BioLinux, and Java Virtual Box\n\n\n\nLaptop<\/strong>*\n\n\n\n\n\n\n\n\nThis is the default Tab content. Feel free to delete it.
\n\n\n\n\nIntroduction to in-silico<\/em>-based drug discovery and design and its place in the drug pipeline.\n\n\n\nTarget identification using network pathways, interactomics, disease databases, literature search, metabolomics, and gene expression profiling\n\n\n\nObtaining crystallographic protein-ligand complexes from RCSB PDB, and homology modelling of protein targets.Energy minimization using the Amber force field\/CHARMM.\n\n\n\nObtaining large ligand subsets using Wget from ZINC.\n\n\n\n1D\/2D filtering of ligands using lead-likeness and Lipinski\u2019s rule of five.\n\n\n\nPreparation of coordinate files using Chimera 1.9.\n\n\n\nProtein-ligand re-docking and docking using the AutoDock Tools\/Vina.\n\n\n\nAnalysis of docking results.\n\n\n\nIdentification of ligand binding sites through blind docking.\n\n\n\nVirtual screening using PyRx and Raccoon.\n\n\n\nAnalysis of virtual screening results using FOX and the summarize_results.py script\n\n\n\nLigand-based drug design and pharmacophore modelling.\n\n\n\nMolecular dynamics using Gromacs\n\n\n\nIn-silico based ADME-tox\n\n\n\nIntroduction to HPC using KenClust\n\n\n\nDry Lab exercises.\n\n\n\nWet Lab experiments.\n\n\n\nAnimal studies\n\n\n\n\n\n\n\n\nThe course is ideal for students and researchers working in the pharma, biotech, and medical industries. The following terms and conditions apply.\n\n\n\n\nThe fee is Kshs. 100,000\/ for East African residents. Non-East African students pay 1,000 USD.\n\n\n\nFees covers tuition, training material, and certificate only.\n\n\n\nFees are payable strictly in advance (at least 4 working days before the starting date).\n\n\n\nGroups with a minimum of 5 people will enjoy a 10% discount and early bird registration (at least 2 weeks before the start) will be offered a 5% discount.\n\n\n\nThere will be a 10% administrative charge for cancellations received in writing up to 20 working days before the start of the course. No refunds will be made for cancellations received within 20 working days of the course start date or for the inability to attend the course for whatever reasons. Substitutions may, of course, be made at any time, providing you inform us in writing. KIBs is not liable for non-attendance due to travel disruptions, health problems or any other reason that might lead to a delegate not being able to attend the course.\n\n\n\nFee is payable by direct depsoit, bankers cheque or MPESA to: Bioinformatics Institute of Kenya Ltd. A\/C No. 0012342070001, Cooperative Bank of Kenya, Co-op House Branch, Nairobi, Kenya. The Paybill number for payments via Mpesa is 400222 and the account number is 1679821#your name. Contact us for online payments.\n\n\n\n\n\n\n\n\nKindly fill the form details below to register for your course of interest.
\n
\n\n\n

Course Registration Form<\/h2>\n\n
\n

Course Information<\/h3>\n\n
\n
\n