Adding pharmacophores to shape and electrostatics: too much of a good thing?


Putting electrostatics and water at the heart of structure-based design
Improving new molecule design using electrostatics


What rings do medicinal chemists use, and why?
Activity cliffs defining PI3K subtype selectivity identified, visualized and explained with Activity Miner
Activity Atlas: A highly efficient method to extract key insights from SAR
Generating accessible, novel R-groups in hit-to-lead and lead optimization
A picture tells a thousand words: Summarizing SAR for medicinal chemists


Is this compound worth making?
Examining the diversity of large collections of building blocks in 3D
Rapid technique for new scaffold generation II: What is the best source of inspiration?
Scaffold hopping into new DPP-IV protease inhibitors
Scaffold hopping: Balancing novelty, accessibility and physico-chemical properties
Using Cresset’s Spark to grow and link distant fragment hits with sensible chemistry


Can you keep all the SAR in your head? Using biological contexts to find the critical SAR regions
Rapid identification and understanding of selectivity cliffs
Exploring synthetically accessible alternatives to P2Y12 antagonists using electrostatics and shape


Rapid technique for new scaffold generation


3D-QSAR: Why be square?
Fast computational method for growing and joining fragments using molecular fields
Fragment fields in drug discovery


Using free software to study SAR trends
Bioisosteres of mGluR5 modulators
Using bioisosteres to find new heterocyclic cores for Atorvastatin


Growing fragments using ligand-based design: Using FieldStere to generate biologically relevant ligands for VEGFR2
The application of FieldStere in the efficient development of GABA receptor ligands
FieldStere: Application to the discovery of 5HT1D antagonists


Chemotype bias in virtual screening: the elephant in the room
Using molecular fields for rational drug design against GPCRs: Application to CCK2 antagonists
The application of FieldStere in the efficient development of GABA receptor ligands
Using the electrostatics and shape properties of CCR5 inhibitors for virtual screening
Rationalizing and predicting the activity of CCR5 antagonists using molecular interaction fields and 3D-QSAR
Can 3D ligand-based virtual screening compete with docking? Application of molecular fields to virtual screening and the DUD dataset


Rapid discovery of new leads for difficult targets: Application to 11-Beta-HSD-1 and CCK-2
A powerful and accessible method to calculate bioactive conformation models of active ligands in the absence of protein structure information


A general method for defining the 3D active site requirements of GPCRs: CCK2 ligands example
Eliminating the need for X-ray structures: Using ligand data to derive the size shape and nature of a protein binding site
Defining the 3D active site requirements for GPCRs via molecular field technology: CCK2 ligands case study


Using molecular fields to determine the bound conformation of ligands in the absence of X-ray crystallographic data


New leads for GPCR projects: A real breakthrough in virtual screening
Molecular fields as structureless pharmacophores for virtual screening