Welcome to the Hit to Lead Portal


3Dmolecular has put together a suite of standard data and analysis products that can be purchased quickly and easily throughout online Hit to Lead portal. We have identified key analysis tasks, and automated these into easy-to-purchase products, now available on our new Hit2Lead Portal. This is designed to streamline access to our products, and reduce the barrier to getting our science into your company.

Protein Modelling


The protein structure modelling service is for individual or smaller sets of proteins. Using our world-leading protein modelling platform that underpins the Human3DProteome platform, based on homology modelling and threading, that has been developed over the last 15 years and featured in more than 60 research publications, we are able to model any protein of Interest, wild type or single nucleotide polymorphism variant forms. Submit a sequence and receive a model.

Protein Modelling

Protein-Ligand Docking


We are able to undertake molecular docking at any scale, using our methodology that combines Empirical (Affinity) and Force field (Energy) methods within an in-house consensus (metascore) method. This has achieved 88%-90% hit-miss accuracy validation with industrial partners involving blind testing by comparison with in vitro analysis of new compounds, and more extensively validated with in vitro databases. We provide specialist client-specified analysis of specific protein-compound interactions, reporting how a ligand binds with a protein, key interacting residues, bound orientation, and chemical and physical binding properties. Submit a PDF structure and compound structures and receive a docking 3D docking output with interaction data

Protein-Ligand Docking

Protein Modelling and Docking


This combines our protein modelling and molecular docking in a single pipeline allowing the submission of sequences and compounds of interest together.

Protein Modelling and Docking

Compound Library (Primary) Screening


(Coming Soon!!!!)

Compound Library (Primary) Screening

Single Compound (Secondary) Screening


Our screening service is a high-throughput in-silico screening designed for assessing whole panels of proteins against libraries of ligands. A variety of standard protein panels are available, depending on the clients interest, from toxicology to lead discovery. Clients can select from predefined libraries of ligands, such as the FDA set of approved drugs, or they can upload their own library via standard file types.

Single Compound (Secondary) Screening