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Plant Compound Extractor is a desktop application that builds a ready-to-use, deduplicated library of 3D ligand structures for a given plant. It queries multiple natural-product and chemical databases (COCONUT, LOTUS, Wikidata, PubChem, PlantaeDB, USDA Dr. Duke's, KNApSAcK and IMPPAT) in parallel, resolves each compound against PubChem for a canonical structure, and falls back to direct source retrieval when needed. Retrieved structures are then converted to 3D using RDKit, with configurable conformer generation and physicochemical filters (molecular weight, rotatable bonds, ring size, etc.). It can also process a manually supplied compound list, or convert an existing folder of 2D structures to 3D.

Novel machine learning-based method for prediction of ligand binding sites from protein structure.

FT-ITC Analysis is free, open-source desktop software for processing, fitting, and analysing isothermal titration calorimetry (ITC) data. It imports raw data from MicroCal, TA Instruments/NanoAnalyze, and PEAQ ITC project files, as well as integrated heat data and FT-ITC project files. The software supports baseline correction, injection integration, interaction-model fitting, global analysis, uncertainty estimation, advanced thermodynamic analyses, and publication-figure export on macOS, Windows, and Linux.